N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide

C19H13N5O2 — CID 168606757

IUPACN-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1
InChIInChI=1S/C19H13N5O2/c1-26-17-7-5-15(6-8-17)24-19(25)13-3-2-4-16(9-13)23-18(12-22)14(10-20)11-21/h2-9,23H,1H3,(H,24,25)
InChIKeyJASXOOXODGHIRV-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.18
Rot. Bonds5

About N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide

N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide (PubChem CID 168606757) has the molecular formula C19H13N5O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
PubChem CID168606757
Molecular FormulaC19H13N5O2
Molecular Weight343.35 g/mol
Exact Mass343.11
IUPAC NameN-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1
InChIInChI=1S/C19H13N5O2/c1-26-17-7-5-15(6-8-17)24-19(25)13-3-2-4-16(9-13)23-18(12-22)14(10-20)11-21/h2-9,23H,1H3,(H,24,25)
InChIKeyJASXOOXODGHIRV-UHFFFAOYSA-N
XLogP3.18
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
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
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620
3-(cyanomethyl)-N-(4-methoxyphenyl)benzamide
CID 82179539
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
4-[[3-[(3-methoxybenzoyl)amino]benzoyl]amino]benzoate
CID 4077385
3-bromo-N-[3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 118722824
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
5-N-(3-acetylphenyl)-3-N-(4-methoxyphenyl)pyridine-3,5-dicarboxamide
CID 109108917

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
The IUPAC name of N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide (CID 168606757) is N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide is COc1ccc(NC(=O)c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
The InChIKey is JASXOOXODGHIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2/c1-26-17-7-5-15(6-8-17)24-19(25)13-3-2-4-16(9-13)23-18(12-22)14(10-20)11-21/h2-9,23H,1H3,(H,24,25).
What are the key properties of N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide has a molecular weight of 343.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide is sourced from PubChem (CID 168606757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).