1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide

C25H16N6O2 — CID 168609387

IUPAC1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
SMILESN#CC(C#N)=C(C#N)Nc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H16N6O2/c26-14-19(15-27)23(16-28)29-22-12-17(24(32)30-20-7-3-1-4-8-20)11-18(13-22)25(33)31-21-9-5-2-6-10-21/h1-13,29H,(H,30,32)(H,31,33)
InChIKeyKAPMPVQSWGFLJH-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.43
Rot. Bonds6

About 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide

1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide (PubChem CID 168609387) has the molecular formula C25H16N6O2 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
PubChem CID168609387
Molecular FormulaC25H16N6O2
Molecular Weight432.44 g/mol
Exact Mass432.13
IUPAC Name1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
SMILESN#CC(C#N)=C(C#N)Nc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H16N6O2/c26-14-19(15-27)23(16-28)29-22-12-17(24(32)30-20-7-3-1-4-8-20)11-18(13-22)25(33)31-21-9-5-2-6-10-21/h1-13,29H,(H,30,32)(H,31,33)
InChIKeyKAPMPVQSWGFLJH-UHFFFAOYSA-N
XLogP4.43
TPSA141.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606757
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008
3,5-dibenzamido-N-phenylbenzamide
CID 17340966
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
N-[4-[6-(1,2,2-tricyanoethenylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 168608096
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607076
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide (CID 168609387) is 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide is N#CC(C#N)=C(C#N)Nc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide?
The InChIKey is KAPMPVQSWGFLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6O2/c26-14-19(15-27)23(16-28)29-22-12-17(24(32)30-20-7-3-1-4-8-20)11-18(13-22)25(33)31-21-9-5-2-6-10-21/h1-13,29H,(H,30,32)(H,31,33).
What are the key properties of 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide?
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide has a molecular weight of 432.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 168609387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).