1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine

C30H41ClN2 — CID 158792261

IUPAC1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2cccc(N3CCCC3)c2)CC1
InChIInChI=1S/C30H41ClN2/c1-23(2)20-29(22-30(3,4)26-10-12-27(31)13-11-26)33-18-14-24(15-19-33)25-8-7-9-28(21-25)32-16-5-6-17-32/h7-13,20-21,24,29H,5-6,14-19,22H2,1-4H3
InChIKeyAWBZMJGWKZZMQB-UHFFFAOYSA-N
MW465.13 g/mol
LogP7.82
Rot. Bonds7

About 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine

1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine (PubChem CID 158792261) has the molecular formula C30H41ClN2 and a molecular weight of 465.13 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine
PubChem CID158792261
Molecular FormulaC30H41ClN2
Molecular Weight465.13 g/mol
Exact Mass464.30
IUPAC Name1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2cccc(N3CCCC3)c2)CC1
InChIInChI=1S/C30H41ClN2/c1-23(2)20-29(22-30(3,4)26-10-12-27(31)13-11-26)33-18-14-24(15-19-33)25-8-7-9-28(21-25)32-16-5-6-17-32/h7-13,20-21,24,29H,5-6,14-19,22H2,1-4H3
InChIKeyAWBZMJGWKZZMQB-UHFFFAOYSA-N
XLogP7.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.13
LogP ≤ 57.82
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

4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]-2-piperidin-1-ylpyridine;1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine;1-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidine
CID 167638912
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine
CID 142475199
1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine
CID 158385109
[(2R)-1-[(4S)-6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]pyrrolidin-2-yl]methanol
CID 170659392
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine
CID 142475098
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'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 142475297
(3S)-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)pyrrolidine
CID 170687976
1-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-4-propan-2-ylpiperidine
CID 142475394
1-[2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-yl]-4-piperidin-4-ylpiperidine
CID 167693962
1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane
CID 163403270
1-[3-(4,4-dimethylcyclohexyl)phenyl]pyrrolidine
CID 141117958

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine?
The IUPAC name of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine (CID 158792261) is 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine?
The canonical SMILES for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine is CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2cccc(N3CCCC3)c2)CC1.
What is the InChIKey of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine?
The InChIKey is AWBZMJGWKZZMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN2/c1-23(2)20-29(22-30(3,4)26-10-12-27(31)13-11-26)33-18-14-24(15-19-33)25-8-7-9-28(21-25)32-16-5-6-17-32/h7-13,20-21,24,29H,5-6,14-19,22H2,1-4H3.
What are the key properties of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine?
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine has a molecular weight of 465.13 g/mol, XLogP of 7.82, 7 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-(3-pyrrolidin-1-ylphenyl)piperidine is sourced from PubChem (CID 158792261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).