3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde

C20H23ClN2O — CID 156695806

IUPAC3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde
SMILESCN1CCC(C=O)C(c2ncccc2CCc2cccc(Cl)c2)C1
InChIInChI=1S/C20H23ClN2O/c1-23-11-9-17(14-24)19(13-23)20-16(5-3-10-22-20)8-7-15-4-2-6-18(21)12-15/h2-6,10,12,14,17,19H,7-9,11,13H2,1H3
InChIKeyRWLHJTZMXXXVBL-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.75
Rot. Bonds5

About 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde

3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde (PubChem CID 156695806) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde
PubChem CID156695806
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde
SMILESCN1CCC(C=O)C(c2ncccc2CCc2cccc(Cl)c2)C1
InChIInChI=1S/C20H23ClN2O/c1-23-11-9-17(14-24)19(13-23)20-16(5-3-10-22-20)8-7-15-4-2-6-18(21)12-15/h2-6,10,12,14,17,19H,7-9,11,13H2,1H3
InChIKeyRWLHJTZMXXXVBL-UHFFFAOYSA-N
XLogP3.75
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde?
The IUPAC name of 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde (CID 156695806) is 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde.
What is the SMILES notation for 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde?
The canonical SMILES for 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde is CN1CCC(C=O)C(c2ncccc2CCc2cccc(Cl)c2)C1.
What is the InChIKey of 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde?
The InChIKey is RWLHJTZMXXXVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-23-11-9-17(14-24)19(13-23)20-16(5-3-10-22-20)8-7-15-4-2-6-18(21)12-15/h2-6,10,12,14,17,19H,7-9,11,13H2,1H3.
What are the key properties of 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde?
3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde has a molecular weight of 342.87 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-chlorophenyl)ethyl]-2-pyridinyl]-1-methylpiperidine-4-carbaldehyde is sourced from PubChem (CID 156695806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).