ISDA: 3TGM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3TG

IUPAC Name: 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CC(c1ccccc1)c1ccccc1)Cn1ccnc1

InChI: InChI=1S/C19H18N2O/c22-18(14-21-12-11-20-15-21)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2

InChI Key: SRAWFXXOZVYZRX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H18 N2 O

Molecular weight: 290.359

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one
OpenEye OEToolkits	1.7.2	1-imidazol-1-yl-4,4-diphenyl-butan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3
InChI	InChI	1.03	InChI=1S/C19H18N2O/c22-18(14-21-12-11-20-15-21)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2
InChIKey	InChI	1.03	SRAWFXXOZVYZRX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3
SMILES	CACTVS	3.370	O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C(CC(=O)Cn2ccnc2)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C(CC(=O)Cn2ccnc2)c3ccccc3

Chemical Database Mapping