4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine

C33H49NO — CID 146337287

IUPAC4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine
SMILESCCc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H49NO/c1-6-25-13-14-28(11-9-19-33(3,4)5)32(22-25)34-20-17-26(18-21-34)24-35-30-12-8-10-29(23-30)31(7-2)27-15-16-27/h8,10,12-14,22-23,26-27,31H,6-7,9,11,15-21,24H2,1-5H3
InChIKeyIBONGWSZQJZJBX-UHFFFAOYSA-N
MW475.76 g/mol
LogP8.82
Rot. Bonds11

About 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine

4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine (PubChem CID 146337287) has the molecular formula C33H49NO and a molecular weight of 475.76 g/mol. Its IUPAC name is 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine.

Molecular Properties

Compound Name4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine
PubChem CID146337287
Molecular FormulaC33H49NO
Molecular Weight475.76 g/mol
Exact Mass475.38
IUPAC Name4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine
SMILESCCc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H49NO/c1-6-25-13-14-28(11-9-19-33(3,4)5)32(22-25)34-20-17-26(18-21-34)24-35-30-12-8-10-29(23-30)31(7-2)27-15-16-27/h8,10,12-14,22-23,26-27,31H,6-7,9,11,15-21,24H2,1-5H3
InChIKeyIBONGWSZQJZJBX-UHFFFAOYSA-N
XLogP8.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine?
The IUPAC name of 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine (CID 146337287) is 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine.
What is the SMILES notation for 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine?
The canonical SMILES for 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine is CCc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC)C4CC4)c3)CC2)c1.
What is the InChIKey of 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine?
The InChIKey is IBONGWSZQJZJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO/c1-6-25-13-14-28(11-9-19-33(3,4)5)32(22-25)34-20-17-26(18-21-34)24-35-30-12-8-10-29(23-30)31(7-2)27-15-16-27/h8,10,12-14,22-23,26-27,31H,6-7,9,11,15-21,24H2,1-5H3.
What are the key properties of 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine?
4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine has a molecular weight of 475.76 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-1-[2-(4,4-dimethylpentyl)-5-ethylphenyl]piperidine is sourced from PubChem (CID 146337287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).