1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine

C26H39NO — CID 129200435

IUPAC1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine
SMILESCC1=CCC(OC(CCN2CCCC2)(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C26H39NO/c1-22-14-16-25(17-15-22)28-26(23-10-4-2-5-11-23,24-12-6-3-7-13-24)18-21-27-19-8-9-20-27/h2,4-5,10-11,14,24-25H,3,6-9,12-13,15-21H2,1H3
InChIKeyFFBNJWVBFYKJGF-UHFFFAOYSA-N
MW381.60 g/mol
LogP6.46
Rot. Bonds7

About 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine

1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine (PubChem CID 129200435) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine
PubChem CID129200435
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC Name1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine
SMILESCC1=CCC(OC(CCN2CCCC2)(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C26H39NO/c1-22-14-16-25(17-15-22)28-26(23-10-4-2-5-11-23,24-12-6-3-7-13-24)18-21-27-19-8-9-20-27/h2,4-5,10-11,14,24-25H,3,6-9,12-13,15-21H2,1H3
InChIKeyFFBNJWVBFYKJGF-UHFFFAOYSA-N
XLogP6.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine?
The IUPAC name of 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine (CID 129200435) is 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine.
What is the SMILES notation for 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine?
The canonical SMILES for 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine is CC1=CCC(OC(CCN2CCCC2)(c2ccccc2)C2CCCCC2)CC1.
What is the InChIKey of 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine?
The InChIKey is FFBNJWVBFYKJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO/c1-22-14-16-25(17-15-22)28-26(23-10-4-2-5-11-23,24-12-6-3-7-13-24)18-21-27-19-8-9-20-27/h2,4-5,10-11,14,24-25H,3,6-9,12-13,15-21H2,1H3.
What are the key properties of 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine?
1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine has a molecular weight of 381.60 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclohexyl-3-(4-methylcyclohex-3-en-1-yl)oxy-3-phenylpropyl]pyrrolidine is sourced from PubChem (CID 129200435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).