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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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).