5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid

C22H33NO4 — CID 82260212

IUPAC5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
SMILESCCOc1cc(CCCCC(=O)O)ccc1NC(=O)CCC1CCCCC1
InChIInChI=1S/C22H33NO4/c1-2-27-20-16-18(10-6-7-11-22(25)26)12-14-19(20)23-21(24)15-13-17-8-4-3-5-9-17/h12,14,16-17H,2-11,13,15H2,1H3,(H,23,24)(H,25,26)
InChIKeyPSBSVEAOUWJTCY-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.18
Rot. Bonds11

About 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid

5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid (PubChem CID 82260212) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
PubChem CID82260212
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
SMILESCCOc1cc(CCCCC(=O)O)ccc1NC(=O)CCC1CCCCC1
InChIInChI=1S/C22H33NO4/c1-2-27-20-16-18(10-6-7-11-22(25)26)12-14-19(20)23-21(24)15-13-17-8-4-3-5-9-17/h12,14,16-17H,2-11,13,15H2,1H3,(H,23,24)(H,25,26)
InChIKeyPSBSVEAOUWJTCY-UHFFFAOYSA-N
XLogP5.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.18
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-[4-(butanoylamino)-3-ethoxyphenyl]butanoic acid
CID 82260151
N-[4-(2-aminobutyl)-2-ethoxyphenyl]-3-cyclohexylpropanamide
CID 82259817
5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
CID 95414294
5-[3-ethoxy-4-(oxolane-2-carbonylamino)phenyl]pentanoic acid
CID 82260210
3-cyclohexyl-N-(2,5-diethoxyphenyl)propanamide
CID 43835604
N-cycloheptyl-3-(3,4-diethoxyphenyl)propanamide
CID 99949717
1-[2-[3-ethoxy-4-(pentanoylamino)phenyl]ethyl]piperidine-3-carboxylic acid
CID 82260432
4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
CID 119181144
4-(2-cyclohexylethyl)-1,2-diethoxybenzene
CID 91085338
N-(4-butylphenyl)-3-cyclopentylpropanamide
CID 4076618
N-[2-ethoxy-4-(piperidin-4-ylmethyl)phenyl]butanamide
CID 82260260
N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide
CID 82259220

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid?
The IUPAC name of 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid (CID 82260212) is 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid.
What is the SMILES notation for 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid?
The canonical SMILES for 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid is CCOc1cc(CCCCC(=O)O)ccc1NC(=O)CCC1CCCCC1.
What is the InChIKey of 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid?
The InChIKey is PSBSVEAOUWJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-2-27-20-16-18(10-6-7-11-22(25)26)12-14-19(20)23-21(24)15-13-17-8-4-3-5-9-17/h12,14,16-17H,2-11,13,15H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid?
5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid has a molecular weight of 375.51 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyclohexylpropanoylamino)-3-ethoxyphenyl]pentanoic acid is sourced from PubChem (CID 82260212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).