3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid

C14H18BrClN2O3 — CID 104724720

IUPAC3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C14H18BrClN2O3/c1-3-4-9(6-13(19)20)17-14(21)18-12-7-11(16)8(2)5-10(12)15/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyFYANGPHHETXTJF-UHFFFAOYSA-N
MW377.67 g/mol
LogP4.18
Rot. Bonds6

About 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid

3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid (PubChem CID 104724720) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
PubChem CID104724720
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC Name3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C14H18BrClN2O3/c1-3-4-9(6-13(19)20)17-14(21)18-12-7-11(16)8(2)5-10(12)15/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyFYANGPHHETXTJF-UHFFFAOYSA-N
XLogP4.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
N-(2-bromo-5-chloro-4-methylphenyl)-2-propylpentanamide
CID 113445559
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetic acid
CID 104724802
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid
CID 104724803
N-(2-bromo-5-chloro-4-methylphenyl)hexanamide
CID 104724053
(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104727737

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid (CID 104724720) is 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid is CCCC(CC(=O)O)NC(=O)Nc1cc(Cl)c(C)cc1Br.
What is the InChIKey of 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is FYANGPHHETXTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O3/c1-3-4-9(6-13(19)20)17-14(21)18-12-7-11(16)8(2)5-10(12)15/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid?
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 377.67 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 104724720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).