ISDA: 7NGU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UAZ

IUPAC Name: ~{N}-(4-methoxyphenyl)-4-methyl-piperidine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)N1CCCCC1

InChI: InChI=1S/C12H16N2O/c15-12(14-9-5-2-6-10-14)13-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,15)

InChI Key: UICIJOHWFFTRLI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N2 O2

Molecular weight: 248.321

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(4-methoxyphenyl)-4-methyl-piperidine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H20N2O2/c1-11-7-9-16(10-8-11)14(17)15-12-3-5-13(18-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,15,17)
InChIKey	InChI	1.03	YJMGSVPGOIBYHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(NC(=O)N2CCC(C)CC2)cc1
SMILES	CACTVS	3.385	COc1ccc(NC(=O)N2CCC(C)CC2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1CCN(CC1)C(=O)Nc2ccc(cc2)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1CCN(CC1)C(=O)Nc2ccc(cc2)OC

Chemical Database Mapping

Database	Reference ID
PubChem	3587355
ZINC	ZINC000000397525