4-(3-oxobutylcarbamoylamino)benzoic acid

C12H14N2O4 — CID 108894964

IUPAC4-(3-oxobutylcarbamoylamino)benzoic acid
SMILESCC(=O)CCNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O4/c1-8(15)6-7-13-12(18)14-10-4-2-9(3-5-10)11(16)17/h2-5H,6-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyCXNQMEJVKOHWMB-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.49
Rot. Bonds5

About 4-(3-oxobutylcarbamoylamino)benzoic acid

4-(3-oxobutylcarbamoylamino)benzoic acid (PubChem CID 108894964) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(3-oxobutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-(3-oxobutylcarbamoylamino)benzoic acid
PubChem CID108894964
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-(3-oxobutylcarbamoylamino)benzoic acid
SMILESCC(=O)CCNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O4/c1-8(15)6-7-13-12(18)14-10-4-2-9(3-5-10)11(16)17/h2-5H,6-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyCXNQMEJVKOHWMB-UHFFFAOYSA-N
XLogP1.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3-oxobutylcarbamoylamino)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

1-(4-iodophenyl)-3-(3-oxobutyl)urea
CID 108895214
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480280
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 55097595
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
CID 18668282
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutylcarbamoylamino)benzoic acid?
The IUPAC name of 4-(3-oxobutylcarbamoylamino)benzoic acid (CID 108894964) is 4-(3-oxobutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-(3-oxobutylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-(3-oxobutylcarbamoylamino)benzoic acid is CC(=O)CCNC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-oxobutylcarbamoylamino)benzoic acid?
The InChIKey is CXNQMEJVKOHWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(15)6-7-13-12(18)14-10-4-2-9(3-5-10)11(16)17/h2-5H,6-7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-(3-oxobutylcarbamoylamino)benzoic acid?
4-(3-oxobutylcarbamoylamino)benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 108894964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).