1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine

C27H45NO — CID 54148187

IUPAC1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine
SMILESCC1CCN(Cc2ccccc2)C(C)C1(C)CCCOCCCC1CCCCC1
InChIInChI=1S/C27H45NO/c1-23-17-19-28(22-26-14-8-5-9-15-26)24(2)27(23,3)18-11-21-29-20-10-16-25-12-6-4-7-13-25/h5,8-9,14-15,23-25H,4,6-7,10-13,16-22H2,1-3H3
InChIKeyOFVVRZPHDIJMQB-UHFFFAOYSA-N
MW399.66 g/mol
LogP7.08
Rot. Bonds10

About 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine

1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine (PubChem CID 54148187) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine.

Molecular Properties

Compound Name1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine
PubChem CID54148187
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC Name1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine
SMILESCC1CCN(Cc2ccccc2)C(C)C1(C)CCCOCCCC1CCCCC1
InChIInChI=1S/C27H45NO/c1-23-17-19-28(22-26-14-8-5-9-15-26)24(2)27(23,3)18-11-21-29-20-10-16-25-12-6-4-7-13-25/h5,8-9,14-15,23-25H,4,6-7,10-13,16-22H2,1-3H3
InChIKeyOFVVRZPHDIJMQB-UHFFFAOYSA-N
XLogP7.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine?
The IUPAC name of 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine (CID 54148187) is 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine.
What is the SMILES notation for 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine?
The canonical SMILES for 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine is CC1CCN(Cc2ccccc2)C(C)C1(C)CCCOCCCC1CCCCC1.
What is the InChIKey of 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine?
The InChIKey is OFVVRZPHDIJMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO/c1-23-17-19-28(22-26-14-8-5-9-15-26)24(2)27(23,3)18-11-21-29-20-10-16-25-12-6-4-7-13-25/h5,8-9,14-15,23-25H,4,6-7,10-13,16-22H2,1-3H3.
What are the key properties of 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine?
1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine has a molecular weight of 399.66 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(3-cyclohexylpropoxy)propyl]-2,3,4-trimethylpiperidine is sourced from PubChem (CID 54148187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).