ISDA: 11SF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DAF

IUPAC Name: 2-chloro-1-{(2R,6S)-4-[2-(4-chlorophenyl)ethyl]-2,6-dimethylpiperazin-1-yl}ethan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCN2CCNCC2)cc1

InChI: InChI=1S/C12H18N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,13H,6-11H2

InChI Key: LKUAPSRIYZLAAO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H22 Cl2 N2 O

Molecular weight: 329.265

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-chloro-1-{(2R,6S)-4-[2-(4-chlorophenyl)ethyl]-2,6-dimethylpiperazin-1-yl}ethan-1-one
OpenEye OEToolkits	3.1.0.0	2-chloranyl-1-[(2~{S},6~{R})-4-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-piperazin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	ClCC(=O)N1C(C)CN(CCc2ccc(Cl)cc2)CC1C
InChI	InChI	1.06	InChI=1S/C16H22Cl2N2O/c1-12-10-19(11-13(2)20(12)16(21)9-17)8-7-14-3-5-15(18)6-4-14/h3-6,12-13H,7-11H2,1-2H3/t12-,13+
InChIKey	InChI	1.06	KBOJOYDIYLZXHN-BETUJISGSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCc2ccc(Cl)cc2)C[C@H](C)N1C(=O)CCl
SMILES	CACTVS	3.385	C[CH]1CN(CCc2ccc(Cl)cc2)C[CH](C)N1C(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CN(C[C@@H](N1C(=O)CCl)C)CCc2ccc(cc2)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CC(N1C(=O)CCl)C)CCc2ccc(cc2)Cl