ISDA: 13XT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BMO

IUPAC Name: 1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]cn1

InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

InChI Key: RAXXELZNTBOGNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H15 N3 O

Molecular weight: 181.235

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide
OpenEye OEToolkits	3.1.0.0	1-methyl-~{N}-(2-methylpropyl)imidazole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCC(C)C)c1nccn1C
InChI	InChI	1.06	InChI=1S/C9H15N3O/c1-7(2)6-11-9(13)8-10-4-5-12(8)3/h4-5,7H,6H2,1-3H3,(H,11,13)
InChIKey	InChI	1.06	ITOJSUFSGQMSOE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CNC(=O)c1nccn1C
SMILES	CACTVS	3.385	CC(C)CNC(=O)c1nccn1C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)CNC(=O)c1nccn1C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)CNC(=O)c1nccn1C

Chemical Database Mapping

Database	Reference ID
PubChem	53618398
ZINC	ZINC000069927303