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

C24H38ClNO — CID 142475059

IUPAC1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine
SMILESCOCCCC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H38ClNO/c1-19(2)17-23(18-24(3,4)21-8-10-22(25)11-9-21)26-14-12-20(13-15-26)7-6-16-27-5/h8-11,17,20,23H,6-7,12-16,18H2,1-5H3
InChIKeyLULUBLUMOPMLIT-UHFFFAOYSA-N
MW392.03 g/mol
LogP6.48
Rot. Bonds9

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

1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine (PubChem CID 142475059) has the molecular formula C24H38ClNO and a molecular weight of 392.03 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine
PubChem CID142475059
Molecular FormulaC24H38ClNO
Molecular Weight392.03 g/mol
Exact Mass391.26
IUPAC Name1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine
SMILESCOCCCC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H38ClNO/c1-19(2)17-23(18-24(3,4)21-8-10-22(25)11-9-21)26-14-12-20(13-15-26)7-6-16-27-5/h8-11,17,20,23H,6-7,12-16,18H2,1-5H3
InChIKeyLULUBLUMOPMLIT-UHFFFAOYSA-N
XLogP6.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.03
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine?
The IUPAC name of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine (CID 142475059) is 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine?
The canonical SMILES for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine is COCCCC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine?
The InChIKey is LULUBLUMOPMLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38ClNO/c1-19(2)17-23(18-24(3,4)21-8-10-22(25)11-9-21)26-14-12-20(13-15-26)7-6-16-27-5/h8-11,17,20,23H,6-7,12-16,18H2,1-5H3.
What are the key properties of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine?
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(3-methoxypropyl)piperidine has a molecular weight of 392.03 g/mol, XLogP of 6.48, 9 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-methoxypropyl)piperidine is sourced from PubChem (CID 142475059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).