ISDA: 9ZL2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C3Y

IUPAC Name: N~1~,N~1~-dibenzyl-N~2~-(5-carbamoylpyridin-3-yl)ethanediamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccnc1)C(=O)N(Cc1ccccc1)Cc1ccccc1

InChI: InChI=1S/C21H19N3O2/c25-20(23-19-12-7-13-22-14-19)21(26)24(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2,(H,23,25)

InChI Key: ASXZABXTABCCKM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H20 N4 O3

Molecular weight: 388.419

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~1~,N~1~-dibenzyl-N~2~-(5-carbamoylpyridin-3-yl)ethanediamide
OpenEye OEToolkits	3.1.0.0	~{N}-(5-aminocarbonylpyridin-3-yl)-~{N}',~{N}'-bis(phenylmethyl)ethanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1cc(cnc1)C(N)=O)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChI	InChI	1.06	InChI=1S/C22H20N4O3/c23-20(27)18-11-19(13-24-12-18)25-21(28)22(29)26(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H2,23,27)(H,25,28)
InChIKey	InChI	1.06	KCXHPOJTSUHNFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cncc(NC(=O)C(=O)N(Cc2ccccc2)Cc3ccccc3)c1
SMILES	CACTVS	3.385	NC(=O)c1cncc(NC(=O)C(=O)N(Cc2ccccc2)Cc3ccccc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CN(Cc2ccccc2)C(=O)C(=O)Nc3cc(cnc3)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CN(Cc2ccccc2)C(=O)C(=O)Nc3cc(cnc3)C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	178291245