Structural Complex
Chemical ID: A1CSS
IUPAC Name: N-{(1r,4r)-4-[N-benzyl-2-(4-chlorophenoxy)acetamido]cyclohexyl}-3-(4-chlorophenoxy)propanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCOc1ccccc1)N[C@H]1CC[C@H](N(Cc2ccccc2)C(=O)COc2ccccc2)CC1
InChI: InChI=1S/C30H34N2O4/c33-29(20-21-35-27-12-6-2-7-13-27)31-25-16-18-26(19-17-25)32(22-24-10-4-1-5-11-24)30(34)23-36-28-14-8-3-9-15-28/h1-15,25-26H,16-23H2,(H,31,33)/t25-,26-
InChI Key: XQGNIXMLSKSHTP-DIVCQZSQSA-N
Physiochemical Descriptor:
Formula: C30 H32 Cl2 N2 O4
Molecular weight: 555.492
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{(1r,4r)-4-[N-benzyl-2-(4-chlorophenoxy)acetamido]cyclohexyl}-3-(4-chlorophenoxy)propanamide
OpenEye OEToolkits 3.1.0.0 3-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoyl-(phenylmethyl)amino]cyclohexyl]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Clc1ccc(cc1)OCC(=O)N(Cc1ccccc1)C1CCC(CC1)NC(=O)CCOc1ccc(Cl)cc1
InChI InChI 1.06 InChI=1S/C30H32Cl2N2O4/c31-23-6-14-27(15-7-23)37-19-18-29(35)33-25-10-12-26(13-11-25)34(20-22-4-2-1-3-5-22)30(36)21-38-28-16-8-24(32)9-17-28/h1-9,14-17,25-26H,10-13,18-21H2,(H,33,35)/t25-,26-
InChIKey InChI 1.06 LDXGMHHVXKTALD-DIVCQZSQSA-N
SMILES_CANONICAL CACTVS 3.385 Clc1ccc(OCCC(=O)N[C@H]2CC[C@@H](CC2)N(Cc3ccccc3)C(=O)COc4ccc(Cl)cc4)cc1
SMILES CACTVS 3.385 Clc1ccc(OCCC(=O)N[CH]2CC[CH](CC2)N(Cc3ccccc3)C(=O)COc4ccc(Cl)cc4)cc1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)CN(C2CCC(CC2)NC(=O)CCOc3ccc(cc3)Cl)C(=O)COc4ccc(cc4)Cl
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)CN(C2CCC(CC2)NC(=O)CCOc3ccc(cc3)Cl)C(=O)COc4ccc(cc4)Cl
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