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

C14H19ClN2O3 — CID 61196684

IUPAC2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)Nc1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-4-5-12(13(18)19)17-14(20)16-11-7-6-9(2)8-10(11)15/h6-8,12H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXMYRHXFVQZPDJV-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.41
Rot. Bonds6

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

2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid (PubChem CID 61196684) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
PubChem CID61196684
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)Nc1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-4-5-12(13(18)19)17-14(20)16-11-7-6-9(2)8-10(11)15/h6-8,12H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXMYRHXFVQZPDJV-UHFFFAOYSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
(2S)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 107146519
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
2-(2-chloro-5-methylanilino)hexanoic acid
CID 107636534
N-(2-chloro-4-methylphenyl)-2-methylpentanamide
CID 67710308
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid (CID 61196684) is 2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid is CCCCC(NC(=O)Nc1ccc(C)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is XMYRHXFVQZPDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-4-5-12(13(18)19)17-14(20)16-11-7-6-9(2)8-10(11)15/h6-8,12H,3-5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid?
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 61196684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).