ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate

C20H29NO4 — CID 17230839

IUPACethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
SMILESCCCCCOc1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C20H29NO4/c1-3-5-6-15-25-18-9-7-16(8-10-18)19(22)21-13-11-17(12-14-21)20(23)24-4-2/h7-10,17H,3-6,11-15H2,1-2H3
InChIKeyZOBXNXAOBDFAJF-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.67
Rot. Bonds8

About ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate

ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate (PubChem CID 17230839) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
PubChem CID17230839
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
SMILESCCCCCOc1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C20H29NO4/c1-3-5-6-15-25-18-9-7-16(8-10-18)19(22)21-13-11-17(12-14-21)20(23)24-4-2/h7-10,17H,3-6,11-15H2,1-2H3
InChIKeyZOBXNXAOBDFAJF-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-(4-pentoxybenzoyl)piperidine-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

Related Compounds

1-(4-heptoxybenzoyl)piperidine-4-carbohydrazide
CID 54794046
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
CID 91737596
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
morpholin-4-yl-[1-(4-pentoxybenzoyl)piperidin-4-yl]methanone
CID 112767205
3-(4-fluorophenoxy)propyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309408
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
1-O-[4-(4-decoxyphenoxy)carbonylphenyl] 4-O-octyl piperidine-1,4-dicarboxylate
CID 14473784
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 120814614

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate (CID 17230839) is ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate is CCCCCOc1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate?
The InChIKey is ZOBXNXAOBDFAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-5-6-15-25-18-9-7-16(8-10-18)19(22)21-13-11-17(12-14-21)20(23)24-4-2/h7-10,17H,3-6,11-15H2,1-2H3.
What are the key properties of ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate?
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 17230839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).