N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide

C14H19NO2 — CID 115176506

IUPACN-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO2/c1-10-4-5-13(8-11(10)2)6-7-15-14(17)9-12(3)16/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)
InChIKeyDRCONUJTTISQMK-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.94
Rot. Bonds5

About N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide

N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide (PubChem CID 115176506) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide
PubChem CID115176506
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC NameN-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1ccc(C)c(C)c1
InChIInChI=1S/C14H19NO2/c1-10-4-5-13(8-11(10)2)6-7-15-14(17)9-12(3)16/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)
InChIKeyDRCONUJTTISQMK-UHFFFAOYSA-N
XLogP1.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.94
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-amino-N-[2-(3,4-dimethylphenyl)ethyl]acetamide
CID 82492265
N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide
CID 115176502
3-amino-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115154307
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
1-[2-(3,4-dimethylphenyl)ethyl]-3-propylurea
CID 110775625
3-[2-(4-methoxy-3-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163503
ethyl N-[2-(3,4-dimethylphenyl)ethyl]carbamate
CID 110787279
2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide
CID 82110156
2-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]acetamide
CID 119326320
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179434
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140036

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide?
The IUPAC name of N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide (CID 115176506) is N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide is CC(=O)CC(=O)NCCc1ccc(C)c(C)c1.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide?
The InChIKey is DRCONUJTTISQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-4-5-13(8-11(10)2)6-7-15-14(17)9-12(3)16/h4-5,8H,6-7,9H2,1-3H3,(H,15,17).
What are the key properties of N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide?
N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide has a molecular weight of 233.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide is sourced from PubChem (CID 115176506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).