4-(3,3-dimethylbutylcarbamoyl)benzoic acid

C14H19NO3 — CID 113227854

IUPAC4-(3,3-dimethylbutylcarbamoyl)benzoic acid
SMILESCC(C)(C)CCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)8-9-15-12(16)10-4-6-11(7-5-10)13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYLBPPJSVSDBLIV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.55
Rot. Bonds4

About 4-(3,3-dimethylbutylcarbamoyl)benzoic acid

4-(3,3-dimethylbutylcarbamoyl)benzoic acid (PubChem CID 113227854) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(3,3-dimethylbutylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutylcarbamoyl)benzoic acid
PubChem CID113227854
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(3,3-dimethylbutylcarbamoyl)benzoic acid
SMILESCC(C)(C)CCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)8-9-15-12(16)10-4-6-11(7-5-10)13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYLBPPJSVSDBLIV-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(3,3-dimethylbutylcarbamoyl)benzoic 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-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 68891384
4-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115013
N-(3,3-dimethylbutyl)-4-(4-propylphenyl)benzamide
CID 21361632
4-(1H-azaborinin-2-yl)-N-(3,3-dimethylbutyl)benzamide
CID 123575961
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 134402528
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491
CID 131885807
CID 131885807
4-(2-ethylsulfonylethylcarbamoyl)benzoic acid
CID 103790305
4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285440
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutylcarbamoyl)benzoic acid?
The IUPAC name of 4-(3,3-dimethylbutylcarbamoyl)benzoic acid (CID 113227854) is 4-(3,3-dimethylbutylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(3,3-dimethylbutylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(3,3-dimethylbutylcarbamoyl)benzoic acid is CC(C)(C)CCNC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3,3-dimethylbutylcarbamoyl)benzoic acid?
The InChIKey is YLBPPJSVSDBLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)8-9-15-12(16)10-4-6-11(7-5-10)13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(3,3-dimethylbutylcarbamoyl)benzoic acid?
4-(3,3-dimethylbutylcarbamoyl)benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutylcarbamoyl)benzoic acid is sourced from PubChem (CID 113227854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).