ISDA: 8TR8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KEI

IUPAC Name: N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1ccccc1

InChI: InChI=1S/C18H23NO/c20-17(16-4-2-1-3-5-16)19-12-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-5,13-15H,6-12H2,(H,19,20)/t13-,14+,15-,18-

InChI Key: XTUIDRJNCMLRAD-OVMOHIIOSA-N

Physiochemical Descriptor:

Formula: C24 H35 Cl N2 O2

Molecular weight: 419.000

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide
OpenEye OEToolkits	2.0.7	~{N}-(1-adamantylmethyl)-2-chloranyl-5-[3-(3-oxidanylpropylamino)propyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCCNCCCc1cc(c(Cl)cc1)C(=O)NCC12CC3CC(C1)CC(C2)C3
InChI	InChI	1.06	InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24-
InChIKey	InChI	1.06	HSQAARMBHJCUOK-BZNJPFPYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCCNCCCc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3
SMILES	CACTVS	3.385	OCCCNCCCc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CCCNCCCO)C(=O)NCC23CC4CC(C2)CC(C4)C3)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CCCNCCCO)C(=O)NCC23CC4CC(C2)CC(C4)C3)Cl