N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide

C13H14N2O2 — CID 54876621

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O2/c1-10(16)7-13(17)15(2)9-12-5-3-11(8-14)4-6-12/h3-6H,7,9H2,1-2H3
InChIKeyABVVJZXHRHCFPZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.50
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide

N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide (PubChem CID 54876621) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
PubChem CID54876621
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O2/c1-10(16)7-13(17)15(2)9-12-5-3-11(8-14)4-6-12/h3-6H,7,9H2,1-2H3
InChIKeyABVVJZXHRHCFPZ-UHFFFAOYSA-N
XLogP1.50
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
CID 54876667
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 31947728
N-[(4-cyanophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
CID 79285400
N-[(4-chlorophenyl)methyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31988955
2-(4-cyanophenoxy)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 7535470
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)-N-methylacetamide
CID 39858894
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39859716
N-[(4-cyanophenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 39858491
2-(1-aminocyclobutyl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 79853828

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide (CID 54876621) is N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide is CC(=O)CC(=O)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide?
The InChIKey is ABVVJZXHRHCFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10(16)7-13(17)15(2)9-12-5-3-11(8-14)4-6-12/h3-6H,7,9H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide?
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide has a molecular weight of 230.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide is sourced from PubChem (CID 54876621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).