1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone

C15H19Cl2NO — CID 63396274

IUPAC1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCC(CCCl)C1
InChIInChI=1S/C15H19Cl2NO/c16-8-7-12-4-3-9-18(11-12)15(19)10-13-5-1-2-6-14(13)17/h1-2,5-6,12H,3-4,7-11H2
InChIKeyRLBNCNWCSHHHQS-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.75
Rot. Bonds4

About 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone

1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 63396274) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
PubChem CID63396274
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCC(CCCl)C1
InChIInChI=1S/C15H19Cl2NO/c16-8-7-12-4-3-9-18(11-12)15(19)10-13-5-1-2-6-14(13)17/h1-2,5-6,12H,3-4,7-11H2
InChIKeyRLBNCNWCSHHHQS-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 80740906
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
2-(2-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746322
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
2-(2,6-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62357455
1-[3-(chloromethyl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 63393016
1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989
1-[3-(2-chloroethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63396050
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
CID 80677513
2-(2-chlorophenyl)-1-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 92900858

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone (CID 63396274) is 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone is O=C(Cc1ccccc1Cl)N1CCCC(CCCl)C1.
What is the InChIKey of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone?
The InChIKey is RLBNCNWCSHHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c16-8-7-12-4-3-9-18(11-12)15(19)10-13-5-1-2-6-14(13)17/h1-2,5-6,12H,3-4,7-11H2.
What are the key properties of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone?
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 300.23 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 63396274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).