ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate

C20H31NO2 — CID 18957815

IUPACethyl 1-hexyl-4-phenylpiperidine-4-carboxylate
SMILESCCCCCCN1CCC(C(=O)OCC)(c2ccccc2)CC1
InChIInChI=1S/C20H31NO2/c1-3-5-6-10-15-21-16-13-20(14-17-21,19(22)23-4-2)18-11-8-7-9-12-18/h7-9,11-12H,3-6,10,13-17H2,1-2H3
InChIKeyICLNERWNGMYSLQ-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.16
Rot. Bonds8

About ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate

ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate (PubChem CID 18957815) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-4-phenylpiperidine-4-carboxylate
PubChem CID18957815
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Nameethyl 1-hexyl-4-phenylpiperidine-4-carboxylate
SMILESCCCCCCN1CCC(C(=O)OCC)(c2ccccc2)CC1
InChIInChI=1S/C20H31NO2/c1-3-5-6-10-15-21-16-13-20(14-17-21,19(22)23-4-2)18-11-8-7-9-12-18/h7-9,11-12H,3-6,10,13-17H2,1-2H3
InChIKeyICLNERWNGMYSLQ-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate (CID 18957815) is ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate is CCCCCCN1CCC(C(=O)OCC)(c2ccccc2)CC1.
What is the InChIKey of ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is ICLNERWNGMYSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-3-5-6-10-15-21-16-13-20(14-17-21,19(22)23-4-2)18-11-8-7-9-12-18/h7-9,11-12H,3-6,10,13-17H2,1-2H3.
What are the key properties of ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate?
ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 317.47 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 18957815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).