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

C20H15N5O — CID 168607008

IUPACN-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
SMILESCc1ccc(NC(=O)c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1C
InChIInChI=1S/C20H15N5O/c1-13-6-7-18(8-14(13)2)25-20(26)15-4-3-5-17(9-15)24-19(12-23)16(10-21)11-22/h3-9,24H,1-2H3,(H,25,26)
InChIKeyLUQMGNBTMBBQDB-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.79
Rot. Bonds4

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

N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide (PubChem CID 168607008) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
PubChem CID168607008
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC NameN-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
SMILESCc1ccc(NC(=O)c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1C
InChIInChI=1S/C20H15N5O/c1-13-6-7-18(8-14(13)2)25-20(26)15-4-3-5-17(9-15)24-19(12-23)16(10-21)11-22/h3-9,24H,1-2H3,(H,25,26)
InChIKeyLUQMGNBTMBBQDB-UHFFFAOYSA-N
XLogP3.79
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.79
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-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026
N-(4-methoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606757
3-[2-(dicyanomethylidene)hydrazinyl]-N-(3,4-dimethylphenyl)benzamide
CID 169338246
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
N-(3,4-dimethylphenyl)-3-(pyrimidin-2-ylamino)benzamide
CID 35374224
3-N-tert-butyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109055998
N-[4-(3-acetylanilino)phenyl]-3,4-dimethylbenzamide
CID 112988131
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
2-cyano-N-[3-(3,4-dimethylbenzoyl)phenyl]acetamide
CID 168520748
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide (CID 168607008) is N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide is Cc1ccc(NC(=O)c2cccc(NC(C#N)=C(C#N)C#N)c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
The InChIKey is LUQMGNBTMBBQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O/c1-13-6-7-18(8-14(13)2)25-20(26)15-4-3-5-17(9-15)24-19(12-23)16(10-21)11-22/h3-9,24H,1-2H3,(H,25,26).
What are the key properties of N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide?
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide has a molecular weight of 341.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide is sourced from PubChem (CID 168607008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).