methyl 1-(4-phenylbutyl)piperidine-4-carboxylate

C17H25NO2 — CID 114334475

IUPACmethyl 1-(4-phenylbutyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-20-17(19)16-10-13-18(14-11-16)12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3
InChIKeyJLEXZBCVZOBLOJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.89
Rot. Bonds6

About methyl 1-(4-phenylbutyl)piperidine-4-carboxylate

methyl 1-(4-phenylbutyl)piperidine-4-carboxylate (PubChem CID 114334475) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 1-(4-phenylbutyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-phenylbutyl)piperidine-4-carboxylate
PubChem CID114334475
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 1-(4-phenylbutyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-20-17(19)16-10-13-18(14-11-16)12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3
InChIKeyJLEXZBCVZOBLOJ-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.89
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

N,N-diethyl-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 795749
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
N-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 41201070
N-butan-2-yl-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 5127032
N-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]ethanamine
CID 114333870
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate
CID 23635363
phenyl 1-(2-phenylethyl)piperidine-4-carboxylate
CID 102339946
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
N-methyl-2-[1-(3-phenylpropyl)piperidin-4-yl]acetamide
CID 142597068
1-(3-phenylpropyl)-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 75479408
N-(3-methoxypropyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
CID 28767990

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-phenylbutyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-phenylbutyl)piperidine-4-carboxylate (CID 114334475) is methyl 1-(4-phenylbutyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-phenylbutyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-phenylbutyl)piperidine-4-carboxylate is COC(=O)C1CCN(CCCCc2ccccc2)CC1.
What is the InChIKey of methyl 1-(4-phenylbutyl)piperidine-4-carboxylate?
The InChIKey is JLEXZBCVZOBLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-20-17(19)16-10-13-18(14-11-16)12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3.
What are the key properties of methyl 1-(4-phenylbutyl)piperidine-4-carboxylate?
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-phenylbutyl)piperidine-4-carboxylate is sourced from PubChem (CID 114334475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).