1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine

C30H41FN2O2 — CID 10457886

IUPAC1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine
SMILESC=CCOC(C1CCCCC1)C(CCN1CCN(c2ccc(F)cc2OC)CC1)c1ccccc1
InChIInChI=1S/C30H41FN2O2/c1-3-22-35-30(25-12-8-5-9-13-25)27(24-10-6-4-7-11-24)16-17-32-18-20-33(21-19-32)28-15-14-26(31)23-29(28)34-2/h3-4,6-7,10-11,14-15,23,25,27,30H,1,5,8-9,12-13,16-22H2,2H3
InChIKeyBTXASFZJLUROGR-UHFFFAOYSA-N
MW480.67 g/mol
LogP6.28
Rot. Bonds11

About 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine

1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine (PubChem CID 10457886) has the molecular formula C30H41FN2O2 and a molecular weight of 480.67 g/mol. Its IUPAC name is 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine
PubChem CID10457886
Molecular FormulaC30H41FN2O2
Molecular Weight480.67 g/mol
Exact Mass480.32
IUPAC Name1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine
SMILESC=CCOC(C1CCCCC1)C(CCN1CCN(c2ccc(F)cc2OC)CC1)c1ccccc1
InChIInChI=1S/C30H41FN2O2/c1-3-22-35-30(25-12-8-5-9-13-25)27(24-10-6-4-7-11-24)16-17-32-18-20-33(21-19-32)28-15-14-26(31)23-29(28)34-2/h3-4,6-7,10-11,14-15,23,25,27,30H,1,5,8-9,12-13,16-22H2,2H3
InChIKeyBTXASFZJLUROGR-UHFFFAOYSA-N
XLogP6.28
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclohexyl-4-ethoxy-3-phenylbutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine
CID 10344578
1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 24901268
O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate
CID 10029443
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
N-[(1S,2R)-1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]acetamide
CID 24900672
(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 22870578
N-[cyclohexyl(phenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 14208395
1-cyclohexyl-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 69453403
1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpropyl]cyclohexan-1-ol
CID 151295162
N-[(1S,2R)-1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide
CID 24900859
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine?
The IUPAC name of 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine (CID 10457886) is 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine?
The canonical SMILES for 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine is C=CCOC(C1CCCCC1)C(CCN1CCN(c2ccc(F)cc2OC)CC1)c1ccccc1.
What is the InChIKey of 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine?
The InChIKey is BTXASFZJLUROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O2/c1-3-22-35-30(25-12-8-5-9-13-25)27(24-10-6-4-7-11-24)16-17-32-18-20-33(21-19-32)28-15-14-26(31)23-29(28)34-2/h3-4,6-7,10-11,14-15,23,25,27,30H,1,5,8-9,12-13,16-22H2,2H3.
What are the key properties of 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine?
1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine has a molecular weight of 480.67 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine is sourced from PubChem (CID 10457886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).