2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid

C14H19ClN2O3 — CID 61429324

IUPAC2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
SMILESCC(C)CCN(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-9(2)6-7-17(3)14(20)16-10-4-5-11(13(18)19)12(15)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyCOHJDGDPZKIGGO-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.55
Rot. Bonds5

About 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid

2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid (PubChem CID 61429324) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
PubChem CID61429324
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
SMILESCC(C)CCN(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-9(2)6-7-17(3)14(20)16-10-4-5-11(13(18)19)12(15)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyCOHJDGDPZKIGGO-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
2-chloro-4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61399223
2-chloro-4-[[ethyl(2-methylbutyl)carbamoyl]amino]benzoic acid
CID 79480959
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
2-chloro-4-[[methyl(phenyl)carbamoyl]amino]benzoic acid
CID 61398621
2-chloro-4-[[ethyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 61399303
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61399288
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid (CID 61429324) is 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid is CC(C)CCN(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
The InChIKey is COHJDGDPZKIGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)6-7-17(3)14(20)16-10-4-5-11(13(18)19)12(15)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid?
2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61429324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).