N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide

C15H13N5O — CID 168607107

IUPACN-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C15H13N5O/c1-3-15(21)19-12-4-5-13(10(2)6-12)20-14(9-18)11(7-16)8-17/h4-6,20H,3H2,1-2H3,(H,19,21)
InChIKeyWEUBZLPFHHPSFA-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.58
Rot. Bonds4

About N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide

N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide (PubChem CID 168607107) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
PubChem CID168607107
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC NameN-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C15H13N5O/c1-3-15(21)19-12-4-5-13(10(2)6-12)20-14(9-18)11(7-16)8-17/h4-6,20H,3H2,1-2H3,(H,19,21)
InChIKeyWEUBZLPFHHPSFA-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
CID 168522119
2-[2-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]acetic acid
CID 168610054
N-[3-methyl-4-[2-methyl-4-(propanoylamino)phenyl]phenyl]propanamide
CID 4316551
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
N-[2-methyl-4-(3-methylbutan-2-ylcarbamoylamino)phenyl]propanamide
CID 47039759
N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168607949
N-[3-methyl-4-(methylamino)phenyl]butanamide
CID 175204219
2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168606487
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid
CID 168609446
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
N-[2-methyl-4-(propanoylamino)phenyl]-4-phenoxybutanamide
CID 131947688

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide?
The IUPAC name of N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide (CID 168607107) is N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide?
The canonical SMILES for N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide is CCC(=O)Nc1ccc(NC(C#N)=C(C#N)C#N)c(C)c1.
What is the InChIKey of N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide?
The InChIKey is WEUBZLPFHHPSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-3-15(21)19-12-4-5-13(10(2)6-12)20-14(9-18)11(7-16)8-17/h4-6,20H,3H2,1-2H3,(H,19,21).
What are the key properties of N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide?
N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide has a molecular weight of 279.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide is sourced from PubChem (CID 168607107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).