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

C14H19ClN2O3 — CID 61201406

IUPAC2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
SMILESCCCC(C)N(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H19ClN2O3/c1-4-5-9(2)17(3)14(20)16-10-6-7-12(15)11(8-10)13(18)19/h6-9H,4-5H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyNUYCZYCKJLBZBL-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.69
Rot. Bonds5

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

2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 61201406) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID61201406
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
SMILESCCCC(C)N(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H19ClN2O3/c1-4-5-9(2)17(3)14(20)16-10-6-7-12(15)11(8-10)13(18)19/h6-9H,4-5H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyNUYCZYCKJLBZBL-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61202525
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
2-chloro-5-(2-ethylbutanoylamino)benzoic acid
CID 60778386
2-[4-[[methyl(pentan-2-yl)carbamoyl]amino]phenyl]acetic acid
CID 61202717
5-methyl-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201776
3-(4-acetylphenyl)-1-methyl-1-pentan-2-ylurea
CID 47186238
2-chloro-4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61399223
5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
CID 61197673
3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea
CID 94187469

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid (CID 61201406) is 2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid is CCCC(C)N(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is NUYCZYCKJLBZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-5-9(2)17(3)14(20)16-10-6-7-12(15)11(8-10)13(18)19/h6-9H,4-5H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid?
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61201406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).