6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid

C17H25NO4 — CID 119352114

IUPAC6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid
SMILESCCC(Oc1cccc(C)c1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C17H25NO4/c1-3-15(22-14-9-7-8-13(2)12-14)17(21)18-11-6-4-5-10-16(19)20/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyCUIHPTSJZSZQSM-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.91
Rot. Bonds10

About 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid

6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid (PubChem CID 119352114) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid
PubChem CID119352114
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid
SMILESCCC(Oc1cccc(C)c1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C17H25NO4/c1-3-15(22-14-9-7-8-13(2)12-14)17(21)18-11-6-4-5-10-16(19)20/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyCUIHPTSJZSZQSM-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenoxybutanoylamino)butanoic acid
CID 43091993
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
(2S)-2-(3-methylphenoxy)-N-[3-(4-methylphenyl)propyl]butanamide
CID 92681450
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
N-(3-methylbutyl)-2-(3-methylphenoxy)butanamide
CID 46764187
N-[3-(N-methylanilino)propyl]-2-(3-methylphenoxy)butanamide
CID 132652146
2-(3,5-dimethylphenoxy)-N-[3-(3-methylphenyl)propyl]butanamide
CID 132652025
(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide
CID 30399469
2-(4-methylphenoxy)-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 133211130
2-(3-methylphenoxy)butanoic acid
CID 4778922
2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119393618
N-[2-(4-aminophenyl)ethyl]-2-(3-methylphenoxy)butanamide;hydrochloride
CID 119549172

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid?
The IUPAC name of 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid (CID 119352114) is 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid.
What is the SMILES notation for 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid?
The canonical SMILES for 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid is CCC(Oc1cccc(C)c1)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid?
The InChIKey is CUIHPTSJZSZQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-15(22-14-9-7-8-13(2)12-14)17(21)18-11-6-4-5-10-16(19)20/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid?
6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid is sourced from PubChem (CID 119352114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).