2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid

C15H21ClN2O3 — CID 79480959

IUPAC2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
SMILESCCC(C)CN(CC)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-10(3)9-18(5-2)15(21)17-11-6-7-12(14(19)20)13(16)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyKMLUNCOAWROOLC-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.94
Rot. Bonds6

About 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid

2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid (PubChem CID 79480959) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
PubChem CID79480959
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
SMILESCCC(C)CN(CC)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-4-10(3)9-18(5-2)15(21)17-11-6-7-12(14(19)20)13(16)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyKMLUNCOAWROOLC-UHFFFAOYSA-N
XLogP3.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 79480960
2-chloro-4-[[ethyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 61399303
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
2-chloro-4-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63691124
2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429324
2-chloro-4-(diethylcarbamoylamino)-N-methylbenzamide
CID 47325825
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653720
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607
2-[4-[[ethyl(2-methylbutyl)carbamoyl]amino]phenyl]acetic acid
CID 79480744
2-chloro-4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61399223
2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
4-[(2-butan-2-yloxyacetyl)amino]-2-chlorobenzoic acid
CID 120515666

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid (CID 79480959) is 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid is CCC(C)CN(CC)C(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid?
The InChIKey is KMLUNCOAWROOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-10(3)9-18(5-2)15(21)17-11-6-7-12(14(19)20)13(16)8-11/h6-8,10H,4-5,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid?
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 79480959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).