ISDA: 9RMG

A1JH2
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JH2

IUPAC Name: 1-[4-(2-adamantyl)phenyl]-3-(1-ethanoylpiperidin-4-yl)urea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc([C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)cc1)NC1CCNCC1

InChI: InChI=1S/C22H31N3O/c26-22(25-20-5-7-23-8-6-20)24-19-3-1-16(2-4-19)21-17-10-14-9-15(12-17)13-18(21)11-14/h1-4,14-15,17-18,20-21,23H,5-13H2,(H2,24,25,26)/t14-,15+,17-,18+,21-

InChI Key: MBPFOVJMHKQTMT-RCQAVAAASA-N

Physiochemical Descriptor:

Formula: C24 H33 N3 O2

Molecular weight: 395.538

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[4-(2-adamantyl)phenyl]-3-(1-ethanoylpiperidin-4-yl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H33N3O2/c1-15(28)27-8-6-22(7-9-27)26-24(29)25-21-4-2-18(3-5-21)23-19-11-16-10-17(13-19)14-20(23)12-16/h2-5,16-17,19-20,22-23H,6-14H2,1H3,(H2,25,26,29)/t16-,17+,19-,20+,23-
InChIKey	InChI	1.06	SEGFYQANHZCHJN-OYWIVZCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C3C4CC5CC(C4)CC3C5
SMILES	CACTVS	3.385	CC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C3C4CC5CC(C4)CC3C5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C3C4CC5CC(C4)CC3C5
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C3C4CC5CC(C4)CC3C5

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