methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate

C22H33NO3 — CID 23635363

IUPACmethyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCCCCCc1ccc(C(=O)CCN2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-18-8-10-19(11-9-18)21(24)14-17-23-15-12-20(13-16-23)22(25)26-2/h8-11,20H,3-7,12-17H2,1-2H3
InChIKeyQESMLDAGHLHSQF-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.27
Rot. Bonds10

About methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate

methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate (PubChem CID 23635363) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate
PubChem CID23635363
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Namemethyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCCCCCc1ccc(C(=O)CCN2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-18-8-10-19(11-9-18)21(24)14-17-23-15-12-20(13-16-23)22(25)26-2/h8-11,20H,3-7,12-17H2,1-2H3
InChIKeyQESMLDAGHLHSQF-UHFFFAOYSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82050299
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
3-piperidin-1-yl-1-(4-propylphenyl)propan-1-one
CID 94273024
methyl 1-(2-butoxyethyl)piperidine-4-carboxylate
CID 61067326
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
methyl 1-hexylpyrrolidine-3-carboxylate
CID 79002814
1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354317
2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone
CID 170861609
1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
CID 143934832
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate (CID 23635363) is methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate is CCCCCCc1ccc(C(=O)CCN2CCC(C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate?
The InChIKey is QESMLDAGHLHSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-3-4-5-6-7-18-8-10-19(11-9-18)21(24)14-17-23-15-12-20(13-16-23)22(25)26-2/h8-11,20H,3-7,12-17H2,1-2H3.
What are the key properties of methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate?
methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate is sourced from PubChem (CID 23635363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).