ISDA: 4OBZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 2S4

IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C(NCc1ccccc1)NC(=O)Cc1ccccc1

InChI: InChI=1S/C16H17N3O/c17-16(18-12-14-9-5-2-6-10-14)19-15(20)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H3,17,18,19,20)

InChI Key: YRHGRVLXJHFOBW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H23 N3 O3

Molecular weight: 341.404

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide
OpenEye OEToolkits	1.7.6	2-(3,4-dimethoxyphenyl)-N-[N-[(4-methylphenyl)methyl]carbamimidoyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(=[N@H])NCc1ccc(cc1)C)Cc2cc(OC)c(OC)cc2
InChI	InChI	1.03	InChI=1S/C19H23N3O3/c1-13-4-6-14(7-5-13)12-21-19(20)22-18(23)11-15-8-9-16(24-2)17(10-15)25-3/h4-10H,11-12H2,1-3H3,(H3,20,21,22,23)
InChIKey	InChI	1.03	LDSKOSCPBKZJCO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC
SMILES	CACTVS	3.385	COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/NCc1ccc(cc1)C)\NC(=O)Cc2ccc(c(c2)OC)OC
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)CNC(=N)NC(=O)Cc2ccc(c(c2)OC)OC

Chemical Database Mapping

Database	Reference ID
PubChem	76871907
ZINC	ZINC000098208254