4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine

C25H33ClN2 — CID 142475251

IUPAC4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C25H33ClN2/c1-19(2)17-24(18-25(3,4)22-5-7-23(26)8-6-22)28-15-11-21(12-16-28)20-9-13-27-14-10-20/h5-10,13-14,17,21,24H,11-12,15-16,18H2,1-4H3
InChIKeyUVLCLURFXCETSK-UHFFFAOYSA-N
MW397.01 g/mol
LogP6.62
Rot. Bonds6

About 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine

4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine (PubChem CID 142475251) has the molecular formula C25H33ClN2 and a molecular weight of 397.01 g/mol. Its IUPAC name is 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine.

Molecular Properties

Compound Name4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine
PubChem CID142475251
Molecular FormulaC25H33ClN2
Molecular Weight397.01 g/mol
Exact Mass396.23
IUPAC Name4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C25H33ClN2/c1-19(2)17-24(18-25(3,4)22-5-7-23(26)8-6-22)28-15-11-21(12-16-28)20-9-13-27-14-10-20/h5-10,13-14,17,21,24H,11-12,15-16,18H2,1-4H3
InChIKeyUVLCLURFXCETSK-UHFFFAOYSA-N
XLogP6.62
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.01
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine?
The IUPAC name of 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine (CID 142475251) is 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine.
What is the SMILES notation for 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine?
The canonical SMILES for 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine is CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(c2ccncc2)CC1.
What is the InChIKey of 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine?
The InChIKey is UVLCLURFXCETSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2/c1-19(2)17-24(18-25(3,4)22-5-7-23(26)8-6-22)28-15-11-21(12-16-28)20-9-13-27-14-10-20/h5-10,13-14,17,21,24H,11-12,15-16,18H2,1-4H3.
What are the key properties of 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine?
4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine has a molecular weight of 397.01 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]pyridine is sourced from PubChem (CID 142475251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).