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

C21H32ClNO — CID 142475349

IUPAC[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(CO)CC1
InChIInChI=1S/C21H32ClNO/c1-16(2)13-20(23-11-9-17(15-24)10-12-23)14-21(3,4)18-5-7-19(22)8-6-18/h5-8,13,17,20,24H,9-12,14-15H2,1-4H3
InChIKeyDCJGAZDDZDFHMM-UHFFFAOYSA-N
MW349.95 g/mol
LogP5.05
Rot. Bonds6

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

[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol (PubChem CID 142475349) has the molecular formula C21H32ClNO and a molecular weight of 349.95 g/mol. Its IUPAC name is [1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol
PubChem CID142475349
Molecular FormulaC21H32ClNO
Molecular Weight349.95 g/mol
Exact Mass349.22
IUPAC Name[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(CO)CC1
InChIInChI=1S/C21H32ClNO/c1-16(2)13-20(23-11-9-17(15-24)10-12-23)14-21(3,4)18-5-7-19(22)8-6-18/h5-8,13,17,20,24H,9-12,14-15H2,1-4H3
InChIKeyDCJGAZDDZDFHMM-UHFFFAOYSA-N
XLogP5.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.95
LogP ≤ 55.05
H-Bond Donors ≤ 51
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 [1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol (CID 142475349) is [1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol is CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC(CO)CC1.
What is the InChIKey of [1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol?
The InChIKey is DCJGAZDDZDFHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO/c1-16(2)13-20(23-11-9-17(15-24)10-12-23)14-21(3,4)18-5-7-19(22)8-6-18/h5-8,13,17,20,24H,9-12,14-15H2,1-4H3.
What are the key properties of [1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol?
[1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]piperidin-4-yl]methanol has a molecular weight of 349.95 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 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]piperidin-4-yl]methanol is sourced from PubChem (CID 142475349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).