2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid

C14H17ClN2O4 — CID 61202978

IUPAC2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
SMILESCN(C(=O)Nc1ccc(Cl)c(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C14H17ClN2O4/c1-17(10-4-6-21-7-5-10)14(20)16-9-2-3-12(15)11(8-9)13(18)19/h2-3,8,10H,4-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyREZPUJRDLVPKLK-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.68
Rot. Bonds3

About 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid

2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid (PubChem CID 61202978) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
PubChem CID61202978
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
SMILESCN(C(=O)Nc1ccc(Cl)c(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C14H17ClN2O4/c1-17(10-4-6-21-7-5-10)14(20)16-9-2-3-12(15)11(8-9)13(18)19/h2-3,8,10H,4-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyREZPUJRDLVPKLK-UHFFFAOYSA-N
XLogP2.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]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

2-bromo-5-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
CID 115296693
2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 63723469
2-[3-[[methyl(oxan-4-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345726
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea
CID 61340045
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea
CID 82739651
4-fluoro-3-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 61203150
3-methyl-2-[[methyl(oxolan-3-yl)carbamoyl]amino]benzoic acid
CID 82742039
5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
CID 61197673
2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107400209
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid (CID 61202978) is 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid is CN(C(=O)Nc1ccc(Cl)c(C(=O)O)c1)C1CCOCC1.
What is the InChIKey of 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid?
The InChIKey is REZPUJRDLVPKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-17(10-4-6-21-7-5-10)14(20)16-9-2-3-12(15)11(8-9)13(18)19/h2-3,8,10H,4-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid?
2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61202978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).