4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid

C13H17ClN2O3 — CID 62838559

IUPAC4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
SMILESCCNCC(C)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-15-7-8(2)12(17)16-11-6-9(13(18)19)4-5-10(11)14/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJGPFJPRUBMQGJW-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.22
Rot. Bonds6

About 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid

4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid (PubChem CID 62838559) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
PubChem CID62838559
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
SMILESCCNCC(C)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-15-7-8(2)12(17)16-11-6-9(13(18)19)4-5-10(11)14/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJGPFJPRUBMQGJW-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]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

3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
CID 107265225
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
4-chloro-3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007973
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid
CID 141007959
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
4-chloro-3-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61196212
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
4-chloro-3-(2-hydroxypropylamino)benzoic acid
CID 82539769
4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid
CID 141008075
3-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-4-chlorobenzoic acid
CID 4867417
2-chloro-5-[[3-(ethylamino)-2-methylpropanoyl]amino]benzamide
CID 55122685

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid (CID 62838559) is 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid is CCNCC(C)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid?
The InChIKey is JGPFJPRUBMQGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-15-7-8(2)12(17)16-11-6-9(13(18)19)4-5-10(11)14/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid?
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 62838559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).