1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine

C29H48N2O — CID 158385109

IUPAC1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine
SMILESCOCCCC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C29H48N2O/c1-24(2)22-28(31-19-15-25(16-20-31)10-9-21-32-5)23-29(3,4)26-11-13-27(14-12-26)30-17-7-6-8-18-30/h11-14,22,25,28H,6-10,15-21,23H2,1-5H3
InChIKeyRSWPJEYZJCHDJG-UHFFFAOYSA-N
MW440.72 g/mol
LogP6.82
Rot. Bonds10

About 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine

1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine (PubChem CID 158385109) has the molecular formula C29H48N2O and a molecular weight of 440.72 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine
PubChem CID158385109
Molecular FormulaC29H48N2O
Molecular Weight440.72 g/mol
Exact Mass440.38
IUPAC Name1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine
SMILESCOCCCC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(N3CCCCC3)cc2)CC1
InChIInChI=1S/C29H48N2O/c1-24(2)22-28(31-19-15-25(16-20-31)10-9-21-32-5)23-29(3,4)26-11-13-27(14-12-26)30-17-7-6-8-18-30/h11-14,22,25,28H,6-10,15-21,23H2,1-5H3
InChIKeyRSWPJEYZJCHDJG-UHFFFAOYSA-N
XLogP6.82
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-piperidin-1-ylpiperidine
CID 142475098
1-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-4-propan-2-ylpiperidine
CID 142475394
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-pyrrolidin-1-ylphenyl)piperidine
CID 158792261
4-(3-methoxypropyl)-1-[4-methyl-1-(4-methylphenoxy)pent-3-en-2-yl]piperidine
CID 158682800
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine
CID 142475283
1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane
CID 163403270
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine
CID 142475199
1-[2,6-dimethyl-6-(4-methylphenyl)hept-2-en-4-yl]-4-piperidin-4-ylpiperidine
CID 167693962
1-[(3E)-1-(4-fluorophenoxy)-4-methylhexa-3,5-dien-2-yl]-4-(3-methoxypropyl)piperidine
CID 167106710
N-(3-cyclohexylpropyl)-6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-amine
CID 159889463
1-[(E)-1-(4-fluorophenoxy)-4-methylhept-3-en-2-yl]-4-(3-methoxypropyl)piperidine
CID 142475273
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol
CID 158194854

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine?
The IUPAC name of 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine (CID 158385109) is 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine.
What is the SMILES notation for 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine?
The canonical SMILES for 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine is COCCCC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(N3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine?
The InChIKey is RSWPJEYZJCHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O/c1-24(2)22-28(31-19-15-25(16-20-31)10-9-21-32-5)23-29(3,4)26-11-13-27(14-12-26)30-17-7-6-8-18-30/h11-14,22,25,28H,6-10,15-21,23H2,1-5H3.
What are the key properties of 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine?
1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine has a molecular weight of 440.72 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-6-(4-piperidin-1-ylphenyl)hept-2-en-4-yl]-4-(3-methoxypropyl)piperidine is sourced from PubChem (CID 158385109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).