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

C14H19ClN2O3 — CID 61202525

IUPAC5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
SMILESCCCC(C)N(C)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-4-5-9(2)17(3)14(20)16-12-7-6-10(15)8-11(12)13(18)19/h6-9H,4-5H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyPRVMAXFEBJDFTP-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.69
Rot. Bonds5

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

5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 61202525) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID61202525
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
SMILESCCCC(C)N(C)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-4-5-9(2)17(3)14(20)16-12-7-6-10(15)8-11(12)13(18)19/h6-9H,4-5H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyPRVMAXFEBJDFTP-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

5-methyl-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201776
4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426178
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
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5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
CID 63548301
5-chloro-2-[[cyclohexyl(methyl)carbamoyl]amino]benzoic acid
CID 61189598

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid (CID 61202525) is 5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid is CCCC(C)N(C)C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is PRVMAXFEBJDFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-5-9(2)17(3)14(20)16-12-7-6-10(15)8-11(12)13(18)19/h6-9H,4-5H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid?
5-chloro-2-[[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 5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61202525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).