N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide

C15H13N5O — CID 168606703

IUPACN-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide
SMILESCCNC(=O)c1ccc(C)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C15H13N5O/c1-3-19-15(21)11-5-4-10(2)13(6-11)20-14(9-18)12(7-16)8-17/h4-6,20H,3H2,1-2H3,(H,19,21)
InChIKeyBKQVJDNWDFYCDZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.98
Rot. Bonds4

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

N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide (PubChem CID 168606703) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide
PubChem CID168606703
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC NameN-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide
SMILESCCNC(=O)c1ccc(C)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C15H13N5O/c1-3-19-15(21)11-5-4-10(2)13(6-11)20-14(9-18)12(7-16)8-17/h4-6,20H,3H2,1-2H3,(H,19,21)
InChIKeyBKQVJDNWDFYCDZ-UHFFFAOYSA-N
XLogP1.98
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.98
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

3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607620
N-ethyl-4-methyl-3-(pentan-3-ylamino)benzamide
CID 43734934
3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide
CID 112729428
3-[[(2R)-2-aminopropanoyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 119284386
3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide
CID 119714202
N-ethyl-3-[(2-hydroxy-2-phenylacetyl)amino]-4-methylbenzamide
CID 110895294
3-[(3-acetamidobenzoyl)amino]-N-ethyl-4-methylbenzamide
CID 131938377
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-ethyl-4-methylbenzamide
CID 87001573
2-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941507
2-amino-N-[5-(ethylcarbamoyl)-2-methylphenyl]butanediamide
CID 60849802
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-ethyl-4-methylbenzamide
CID 60867288

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide?
The IUPAC name of N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide (CID 168606703) is N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide.
What is the SMILES notation for N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide?
The canonical SMILES for N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide is CCNC(=O)c1ccc(C)c(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide?
The InChIKey is BKQVJDNWDFYCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-3-19-15(21)11-5-4-10(2)13(6-11)20-14(9-18)12(7-16)8-17/h4-6,20H,3H2,1-2H3,(H,19,21).
What are the key properties of N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide?
N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide has a molecular weight of 279.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide is sourced from PubChem (CID 168606703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).