ISDA: 4DE2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: DN3

IUPAC Name: 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccc(-c2nnn[nH]2)c1)c1ccccc1

InChI: InChI=1S/C14H11N5O/c20-14(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)13-16-18-19-17-13/h1-9H,(H,15,20)(H,16,17,18,19)

InChI Key: GRVDGKYGPZIYMK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H18 N6 O

Molecular weight: 322.364

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
OpenEye OEToolkits	1.7.6	3-[(dimethylamino)methyl]-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cccc(c1)CN(C)C)Nc2cccc(c2)c3nnnn3
InChI	InChI	1.03	InChI=1S/C17H18N6O/c1-23(2)11-12-5-3-7-14(9-12)17(24)18-15-8-4-6-13(10-15)16-19-21-22-20-16/h3-10H,11H2,1-2H3,(H,18,24)(H,19,20,21,22)
InChIKey	InChI	1.03	YNFKRUNLXWQDEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
SMILES	CACTVS	3.370	CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
SMILES	OpenEye OEToolkits	1.7.6	CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3

Chemical Database Mapping

Database	Reference ID
PubChem	56851707
SureChEMBL	SCHEMBL21812214