2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone

C9H17ClN2O — CID 58168387

IUPAC2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone
SMILESCN(C)C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C9H17ClN2O/c1-11(2)8-4-3-5-12(7-8)9(13)6-10/h8H,3-7H2,1-2H3
InChIKeyWZKZLYBLAIHOFS-UHFFFAOYSA-N
MW204.70 g/mol
LogP0.78
Rot. Bonds2

About 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone

2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone (PubChem CID 58168387) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone
PubChem CID58168387
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone
SMILESCN(C)C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C9H17ClN2O/c1-11(2)8-4-3-5-12(7-8)9(13)6-10/h8H,3-7H2,1-2H3
InChIKeyWZKZLYBLAIHOFS-UHFFFAOYSA-N
XLogP0.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone (CID 58168387) is 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone is CN(C)C1CCCN(C(=O)CCl)C1.
What is the InChIKey of 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone?
The InChIKey is WZKZLYBLAIHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-11(2)8-4-3-5-12(7-8)9(13)6-10/h8H,3-7H2,1-2H3.
What are the key properties of 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone?
2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone has a molecular weight of 204.70 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(dimethylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 58168387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).