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

C19H13N5O — CID 168608026

IUPACN-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
SMILESCc1ccc(NC(=O)c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1
InChIInChI=1S/C19H13N5O/c1-13-5-7-16(8-6-13)24-19(25)14-3-2-4-17(9-14)23-18(12-22)15(10-20)11-21/h2-9,23H,1H3,(H,24,25)
InChIKeyISHBDMKHCFRQMM-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.48
Rot. Bonds4

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

N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide (PubChem CID 168608026) has the molecular formula C19H13N5O and a molecular weight of 327.35 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
PubChem CID168608026
Molecular FormulaC19H13N5O
Molecular Weight327.35 g/mol
Exact Mass327.11
IUPAC NameN-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
SMILESCc1ccc(NC(=O)c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1
InChIInChI=1S/C19H13N5O/c1-13-5-7-16(8-6-13)24-19(25)14-3-2-4-17(9-14)23-18(12-22)15(10-20)11-21/h2-9,23H,1H3,(H,24,25)
InChIKeyISHBDMKHCFRQMM-UHFFFAOYSA-N
XLogP3.48
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008
N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606757
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357
3-N-(3-fluorophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 109056998
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
N-[4-[6-(1,2,2-tricyanoethenylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 168608096

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
The IUPAC name of N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide (CID 168608026) is N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide.
What is the SMILES notation for N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
The canonical SMILES for N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide is Cc1ccc(NC(=O)c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
The InChIKey is ISHBDMKHCFRQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O/c1-13-5-7-16(8-6-13)24-19(25)14-3-2-4-17(9-14)23-18(12-22)15(10-20)11-21/h2-9,23H,1H3,(H,24,25).
What are the key properties of N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide has a molecular weight of 327.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide is sourced from PubChem (CID 168608026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).