1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine

C28H40FN3O2 — CID 24901268

IUPAC1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
SMILESCONC(C1CCCCC1)C(CCN1CCN(c2ccccc2OC)CC1)c1ccccc1F
InChIInChI=1S/C28H40FN3O2/c1-33-27-15-9-8-14-26(27)32-20-18-31(19-21-32)17-16-24(23-12-6-7-13-25(23)29)28(30-34-2)22-10-4-3-5-11-22/h6-9,12-15,22,24,28,30H,3-5,10-11,16-21H2,1-2H3
InChIKeyAPXALTYRMPOEBB-UHFFFAOYSA-N
MW469.65 g/mol
LogP5.23
Rot. Bonds10

About 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine

1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine (PubChem CID 24901268) has the molecular formula C28H40FN3O2 and a molecular weight of 469.65 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
PubChem CID24901268
Molecular FormulaC28H40FN3O2
Molecular Weight469.65 g/mol
Exact Mass469.31
IUPAC Name1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
SMILESCONC(C1CCCCC1)C(CCN1CCN(c2ccccc2OC)CC1)c1ccccc1F
InChIInChI=1S/C28H40FN3O2/c1-33-27-15-9-8-14-26(27)32-20-18-31(19-21-32)17-16-24(23-12-6-7-13-25(23)29)28(30-34-2)22-10-4-3-5-11-22/h6-9,12-15,22,24,28,30H,3-5,10-11,16-21H2,1-2H3
InChIKeyAPXALTYRMPOEBB-UHFFFAOYSA-N
XLogP5.23
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]acetamide
CID 24900672
1-cyclohexyl-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 69453403
N-[(1S,2R)-1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]morpholine-4-carboxamide
CID 24900859
O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate
CID 10029443
1-(4-cyclohexyl-4-ethoxy-3-phenylbutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine
CID 10344578
1-(4-cyclohexyl-3-phenyl-4-prop-2-enoxybutyl)-4-(4-fluoro-2-methoxyphenyl)piperazine
CID 10457886
1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine
CID 93000836
N-[cyclohexyl(phenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 14208395
5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine
CID 69457023
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 109020713
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]piperidine-2,6-diol;hydrochloride
CID 141019598

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine (CID 24901268) is 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine is CONC(C1CCCCC1)C(CCN1CCN(c2ccccc2OC)CC1)c1ccccc1F.
What is the InChIKey of 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine?
The InChIKey is APXALTYRMPOEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN3O2/c1-33-27-15-9-8-14-26(27)32-20-18-31(19-21-32)17-16-24(23-12-6-7-13-25(23)29)28(30-34-2)22-10-4-3-5-11-22/h6-9,12-15,22,24,28,30H,3-5,10-11,16-21H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine?
1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine has a molecular weight of 469.65 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 24901268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).