3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid

C15H21NO3 — CID 82821873

IUPAC3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCCCCN(C(=O)C(C)(C)C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-4-5-11-16(12-9-7-6-8-10-12)13(17)15(2,3)14(18)19/h6-10H,4-5,11H2,1-3H3,(H,18,19)
InChIKeyDDGWZCQETXFABS-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.93
Rot. Bonds6

About 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821873) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821873
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCCCCN(C(=O)C(C)(C)C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-4-5-11-16(12-9-7-6-8-10-12)13(17)15(2,3)14(18)19/h6-10H,4-5,11H2,1-3H3,(H,18,19)
InChIKeyDDGWZCQETXFABS-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2,2,2-trichloro-N-phenylacetamide
CID 17256799
3-amino-N-butyl-3-methyl-N-phenylbutanamide
CID 64678131
N-butyl-N-phenylprop-2-enamide
CID 43619884
octyl(phenyl)carbamic acid
CID 54301990
N-butyl-2,2-dichloro-N-phenylacetamide
CID 4539736
N-hexyl-N-phenylacetamide
CID 13217997
4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77047527
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
N-butyl-2-methyl-N-phenylpentanamide
CID 17256785
6-amino-N-butyl-4,4-dimethyl-N-phenylhexanamide
CID 65291538
2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778

Frequently Asked Questions

What is the IUPAC name of 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 82821873) is 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid is CCCCN(C(=O)C(C)(C)C(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is DDGWZCQETXFABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-5-11-16(12-9-7-6-8-10-12)13(17)15(2,3)14(18)19/h6-10H,4-5,11H2,1-3H3,(H,18,19).
What are the key properties of 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butylanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).