octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate

C23H35NO3 — CID 91737596

IUPACoctyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C23H35NO3/c1-3-5-6-7-8-9-18-27-23(26)21-14-16-24(17-15-21)22(25)20-12-10-19(4-2)11-13-20/h10-13,21H,3-9,14-18H2,1-2H3
InChIKeyKNFVQHBMLKFWMM-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.00
Rot. Bonds10

About octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate

octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate (PubChem CID 91737596) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
PubChem CID91737596
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Nameoctyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C23H35NO3/c1-3-5-6-7-8-9-18-27-23(26)21-14-16-24(17-15-21)22(25)20-12-10-19(4-2)11-13-20/h10-13,21H,3-9,14-18H2,1-2H3
InChIKeyKNFVQHBMLKFWMM-UHFFFAOYSA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
tetradecyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91742565
1-O-[4-(4-decoxyphenoxy)carbonylphenyl] 4-O-octyl piperidine-1,4-dicarboxylate
CID 14473784
hexyl 1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylate
CID 78877062
hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731428
1-(4-heptoxybenzoyl)piperidine-4-carbohydrazide
CID 54794046

Frequently Asked Questions

What is the IUPAC name of octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate (CID 91737596) is octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate is CCCCCCCCOC(=O)C1CCN(C(=O)c2ccc(CC)cc2)CC1.
What is the InChIKey of octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate?
The InChIKey is KNFVQHBMLKFWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-3-5-6-7-8-9-18-27-23(26)21-14-16-24(17-15-21)22(25)20-12-10-19(4-2)11-13-20/h10-13,21H,3-9,14-18H2,1-2H3.
What are the key properties of octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate?
octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 91737596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).