1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone

C13H17ClN2O — CID 58114031

IUPAC1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)c2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O/c1-16-6-3-10(4-7-16)8-12(17)11-2-5-15-13(14)9-11/h2,5,9-10H,3-4,6-8H2,1H3
InChIKeyDERSFXCFKWAHGC-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.65
Rot. Bonds3

About 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone

1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 58114031) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID58114031
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)c2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O/c1-16-6-3-10(4-7-16)8-12(17)11-2-5-15-13(14)9-11/h2,5,9-10H,3-4,6-8H2,1H3
InChIKeyDERSFXCFKWAHGC-UHFFFAOYSA-N
XLogP2.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone (CID 58114031) is 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone is CN1CCC(CC(=O)c2ccnc(Cl)c2)CC1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is DERSFXCFKWAHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-16-6-3-10(4-7-16)8-12(17)11-2-5-15-13(14)9-11/h2,5,9-10H,3-4,6-8H2,1H3.
What are the key properties of 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone?
1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 252.74 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 58114031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).