ISDA: 13MY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUO

IUPAC Name: 2,2-dimethyl-N-(pyridin-4-yl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H14 N2 O

Molecular weight: 178.231

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2,2-dimethyl-N-(pyridin-4-yl)propanamide
OpenEye OEToolkits	3.1.0.0	2,2-dimethyl-~{N}-pyridin-4-yl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1ccncc1)C(C)(C)C
InChI	InChI	1.06	InChI=1S/C10H14N2O/c1-10(2,3)9(13)12-8-4-6-11-7-5-8/h4-7H,1-3H3,(H,11,12,13)
InChIKey	InChI	1.06	JCMMVFHXRDNILC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)C(=O)Nc1ccncc1
SMILES	CACTVS	3.385	CC(C)(C)C(=O)Nc1ccncc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C(=O)Nc1ccncc1
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)C(=O)Nc1ccncc1

Chemical Database Mapping