4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid

C13H17ClN2O3 — CID 62692918

IUPAC4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
SMILESCCC(C)CNC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-8(2)7-15-13(19)16-11-6-9(14)4-5-10(11)12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyALNLCJNNRQTCQZ-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.21
Rot. Bonds5

About 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid

4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid (PubChem CID 62692918) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
PubChem CID62692918
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
SMILESCCC(C)CNC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-8(2)7-15-13(19)16-11-6-9(14)4-5-10(11)12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyALNLCJNNRQTCQZ-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-chloro-2-(2-methylbutylcarbamoylamino)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

2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
CID 62693985
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232020
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
4-chloro-2-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61194941
4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942351
4-chloro-2-hydroxy-N-(2-methylbutyl)benzamide
CID 62692259
2-[(2-acetamido-3-methylbutanoyl)amino]-4-chlorobenzoic acid
CID 43354284
1-(2,5-dichlorophenyl)-3-(2-hydroxybutyl)urea
CID 113492767
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426178
1-(2,5-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916204

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid (CID 62692918) is 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid is CCC(C)CNC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid?
The InChIKey is ALNLCJNNRQTCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-8(2)7-15-13(19)16-11-6-9(14)4-5-10(11)12(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid?
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62692918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).