1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine

C31H44N2O — CID 139394705

IUPAC1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine
SMILESCCC1(C2CCCCC2)CC(CCc2ccc(N3CCN(c4ccc(C)cc4)CC3)cc2)CO1
InChIInChI=1S/C31H44N2O/c1-3-31(28-7-5-4-6-8-28)23-27(24-34-31)12-11-26-13-17-30(18-14-26)33-21-19-32(20-22-33)29-15-9-25(2)10-16-29/h9-10,13-18,27-28H,3-8,11-12,19-24H2,1-2H3
InChIKeyLJQRBVAMNFWGLH-UHFFFAOYSA-N
MW460.71 g/mol
LogP7.02
Rot. Bonds7

About 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine

1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine (PubChem CID 139394705) has the molecular formula C31H44N2O and a molecular weight of 460.71 g/mol. Its IUPAC name is 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine
PubChem CID139394705
Molecular FormulaC31H44N2O
Molecular Weight460.71 g/mol
Exact Mass460.35
IUPAC Name1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine
SMILESCCC1(C2CCCCC2)CC(CCc2ccc(N3CCN(c4ccc(C)cc4)CC3)cc2)CO1
InChIInChI=1S/C31H44N2O/c1-3-31(28-7-5-4-6-8-28)23-27(24-34-31)12-11-26-13-17-30(18-14-26)33-21-19-32(20-22-33)29-15-9-25(2)10-16-29/h9-10,13-18,27-28H,3-8,11-12,19-24H2,1-2H3
InChIKeyLJQRBVAMNFWGLH-UHFFFAOYSA-N
XLogP7.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine (CID 139394705) is 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine is CCC1(C2CCCCC2)CC(CCc2ccc(N3CCN(c4ccc(C)cc4)CC3)cc2)CO1.
What is the InChIKey of 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine?
The InChIKey is LJQRBVAMNFWGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O/c1-3-31(28-7-5-4-6-8-28)23-27(24-34-31)12-11-26-13-17-30(18-14-26)33-21-19-32(20-22-33)29-15-9-25(2)10-16-29/h9-10,13-18,27-28H,3-8,11-12,19-24H2,1-2H3.
What are the key properties of 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine?
1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine has a molecular weight of 460.71 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-cyclohexyl-5-ethyloxolan-3-yl)ethyl]phenyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 139394705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).