1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine

C25H38ClNO — CID 142475199

IUPAC1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C25H38ClNO/c1-19(2)17-24(18-25(3,4)22-5-7-23(26)8-6-22)27-13-9-20(10-14-27)21-11-15-28-16-12-21/h5-8,17,20-21,24H,9-16,18H2,1-4H3
InChIKeyCHFBVKPZDCHUEI-UHFFFAOYSA-N
MW404.04 g/mol
LogP6.48
Rot. Bonds6

About 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine

1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine (PubChem CID 142475199) has the molecular formula C25H38ClNO and a molecular weight of 404.04 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine
PubChem CID142475199
Molecular FormulaC25H38ClNO
Molecular Weight404.04 g/mol
Exact Mass403.26
IUPAC Name1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C25H38ClNO/c1-19(2)17-24(18-25(3,4)22-5-7-23(26)8-6-22)27-13-9-20(10-14-27)21-11-15-28-16-12-21/h5-8,17,20-21,24H,9-16,18H2,1-4H3
InChIKeyCHFBVKPZDCHUEI-UHFFFAOYSA-N
XLogP6.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.04
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(1-cyclopropylethenyl)piperazine;1-(1-cyclopropylethenyl)-4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine;1-[2,6-dimethyl-6-(4-morpholin-4-ylphenyl)hept-2-en-4-yl]piperidin-4-ol;4-[4-[2,6-dimethyl-4-[4-(oxan-4-yl)piperidin-1-yl]hept-5-en-2-yl]phenyl]morpholine
CID 167651923
1-[2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-yl]-4-piperidin-4-ylpiperidine
CID 167693962
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine
CID 158792261
[(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol
CID 170659392
1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine
CID 142475420
1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 142475297
1-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-4-propan-2-ylpiperidine
CID 142475394
9-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
CID 142475126
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine
CID 142475283
1-[3-(4-chlorophenyl)-3-methyl-1-phenylbutyl]-4-(oxan-4-yl)piperidine;1-[3-(4-chlorophenyl)-3-methyl-1-phenylbutyl]piperidine;4-[3-(4-methoxyphenyl)-3-methyl-1-phenylbutyl]morpholine;1-[3-(4-methoxyphenyl)-3-methyl-1-phenylbutyl]piperidine
CID 167617582
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine
CID 142475098
1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane
CID 163403270

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine?
The IUPAC name of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine (CID 142475199) is 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine?
The canonical SMILES for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine is CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(C2CCOCC2)CC1.
What is the InChIKey of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine?
The InChIKey is CHFBVKPZDCHUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClNO/c1-19(2)17-24(18-25(3,4)22-5-7-23(26)8-6-22)27-13-9-20(10-14-27)21-11-15-28-16-12-21/h5-8,17,20-21,24H,9-16,18H2,1-4H3.
What are the key properties of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine?
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine has a molecular weight of 404.04 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine is sourced from PubChem (CID 142475199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).