1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone

C13H17ClN2O — CID 175662189

IUPAC1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cccnc2Cl)CC1
InChIInChI=1S/C13H17ClN2O/c1-10(17)16-7-4-11(5-8-16)9-12-3-2-6-15-13(12)14/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyRNKMSEUERATSDV-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.54
Rot. Bonds2

About 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone

1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone (PubChem CID 175662189) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
PubChem CID175662189
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2cccnc2Cl)CC1
InChIInChI=1S/C13H17ClN2O/c1-10(17)16-7-4-11(5-8-16)9-12-3-2-6-15-13(12)14/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyRNKMSEUERATSDV-UHFFFAOYSA-N
XLogP2.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110102478
1-[4-(2-chloro-3-pyridinyl)piperidin-1-yl]ethanone
CID 126758698
1-[(3S)-3-[[2-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 125025088
(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 97169687
2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
pyridin-2-yl-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 175652239
1-(4-pyridin-2-yloxypiperidin-1-yl)ethanone
CID 71798593
4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid
CID 122424400
2-chloro-3-[(3-ethylpyrrolidin-1-yl)methyl]pyridine
CID 115688607
1-[3-[[2-(2-propylpyrazol-3-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 110101944
(2-methylpyrimidin-5-yl)-[4-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124966364
1-[4-[(2-methoxy-3-pyridinyl)methylamino]piperidin-1-yl]ethanone
CID 60762093

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone (CID 175662189) is 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2cccnc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is RNKMSEUERATSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10(17)16-7-4-11(5-8-16)9-12-3-2-6-15-13(12)14/h2-3,6,11H,4-5,7-9H2,1H3.
What are the key properties of 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 252.74 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 175662189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).