N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide

C14H17N3O2 — CID 168522119

IUPACN-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(=O)CC#N)cc1C
InChIInChI=1S/C14H17N3O2/c1-3-4-13(18)17-12-6-5-11(9-10(12)2)16-14(19)7-8-15/h5-6,9H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyORKIQICBKQTPDD-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.59
Rot. Bonds5

About N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide

N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide (PubChem CID 168522119) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
PubChem CID168522119
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(=O)CC#N)cc1C
InChIInChI=1S/C14H17N3O2/c1-3-4-13(18)17-12-6-5-11(9-10(12)2)16-14(19)7-8-15/h5-6,9H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyORKIQICBKQTPDD-UHFFFAOYSA-N
XLogP2.59
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-methyl-4-(methylamino)phenyl]butanamide
CID 175204219
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
CID 168607107
N-[4-(4-aminobutanoylamino)-2-methylphenyl]pentanamide
CID 39193527
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
2-cyano-N-(3-fluoro-4-methylphenyl)acetamide
CID 24693898
N-(4-formamido-2-methylphenyl)pentanamide
CID 168653385
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
2-cyano-N-[5-[(2-methoxyacetyl)amino]-2-methylphenyl]acetamide
CID 168522703
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808353
4-(butanoylamino)-N,3-dimethylbenzamide
CID 61216786

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide?
The IUPAC name of N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide (CID 168522119) is N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide.
What is the SMILES notation for N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide?
The canonical SMILES for N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide is CCCC(=O)Nc1ccc(NC(=O)CC#N)cc1C.
What is the InChIKey of N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide?
The InChIKey is ORKIQICBKQTPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-4-13(18)17-12-6-5-11(9-10(12)2)16-14(19)7-8-15/h5-6,9H,3-4,7H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide?
N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide has a molecular weight of 259.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-cyanoacetyl)amino]-2-methylphenyl]butanamide is sourced from PubChem (CID 168522119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).