6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid

C14H19ClN2O3 — CID 107627782

IUPAC6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
SMILESCc1ccc(Cl)c(NC(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C14H19ClN2O3/c1-10-6-7-11(15)12(9-10)17-14(20)16-8-4-2-3-5-13(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUALQGVWAQRPFSA-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.41
Rot. Bonds7

About 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid

6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid (PubChem CID 107627782) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
PubChem CID107627782
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
SMILESCc1ccc(Cl)c(NC(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C14H19ClN2O3/c1-10-6-7-11(15)12(9-10)17-14(20)16-8-4-2-3-5-13(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUALQGVWAQRPFSA-UHFFFAOYSA-N
XLogP3.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 107627773
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
1-(2-chloro-5-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110021364
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid (CID 107627782) is 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid is Cc1ccc(Cl)c(NC(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is UALQGVWAQRPFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10-6-7-11(15)12(9-10)17-14(20)16-8-4-2-3-5-13(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid?
6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107627782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).