N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide

C13H17NO2 — CID 18071549

IUPACN-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(C)c1ccccc1C
InChIInChI=1S/C13H17NO2/c1-9-6-4-5-7-12(9)11(3)14-13(16)8-10(2)15/h4-7,11H,8H2,1-3H3,(H,14,16)
InChIKeyCNUHOVNYAIUOOB-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.15
Rot. Bonds4

About N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide

N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide (PubChem CID 18071549) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
PubChem CID18071549
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(C)c1ccccc1C
InChIInChI=1S/C13H17NO2/c1-9-6-4-5-7-12(9)11(3)14-13(16)8-10(2)15/h4-7,11H,8H2,1-3H3,(H,14,16)
InChIKeyCNUHOVNYAIUOOB-UHFFFAOYSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 81374930
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
4-amino-3-methyl-N-[1-(2-methylphenyl)ethyl]butanamide
CID 81087139
5-hydroxy-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81380310
2-[2-(aminomethyl)phenyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 81312311
2-(2-fluorophenyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 18082306
N-[(1S)-1-(2-methylphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103940560
N-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]benzamide
CID 42910539
3-acetamido-N-[1-(2-methylphenyl)ethyl]-3-phenylpropanamide
CID 78776290
N-[(1R)-1-(2-methylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81379898
3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81373369

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide?
The IUPAC name of N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide (CID 18071549) is N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide?
The canonical SMILES for N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide is CC(=O)CC(=O)NC(C)c1ccccc1C.
What is the InChIKey of N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide?
The InChIKey is CNUHOVNYAIUOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-6-4-5-7-12(9)11(3)14-13(16)8-10(2)15/h4-7,11H,8H2,1-3H3,(H,14,16).
What are the key properties of N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide?
N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide has a molecular weight of 219.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide is sourced from PubChem (CID 18071549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).