1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid

C19H25NO5 — CID 119113838

IUPAC1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1cccc(OCCCC(=O)NC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C19H25NO5/c1-14(21)15-7-5-8-16(13-15)25-12-6-9-17(22)20-19(18(23)24)10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyYTRILXYMHYLPFT-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.95
Rot. Bonds8

About 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid

1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 119113838) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
PubChem CID119113838
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1cccc(OCCCC(=O)NC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C19H25NO5/c1-14(21)15-7-5-8-16(13-15)25-12-6-9-17(22)20-19(18(23)24)10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,20,22)(H,23,24)
InChIKeyYTRILXYMHYLPFT-UHFFFAOYSA-N
XLogP2.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenoxybutanoylamino)cyclobutane-1-carboxylic acid
CID 81164463
1-[[3-(2-methoxyethoxy)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 120538657
1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120539178
1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164001
1-[2-(3-acetylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119113818
ethyl 1-[4-(3-methylphenoxy)butanoylamino]cyclopentane-1-carboxylate
CID 47071387
1-[(3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43151448
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
1-[4-(4-fluorophenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164148
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
CID 112729272
4-(3-acetylphenoxy)-N-(1-amino-2-methylpropan-2-yl)butanamide
CID 119524189

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid (CID 119113838) is 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid is CC(=O)c1cccc(OCCCC(=O)NC2(C(=O)O)CCCCC2)c1.
What is the InChIKey of 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YTRILXYMHYLPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-14(21)15-7-5-8-16(13-15)25-12-6-9-17(22)20-19(18(23)24)10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid?
1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119113838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).