1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone

C17H24ClNO — CID 106838762

IUPAC1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(C(C)Cl)CC2)cc1C
InChIInChI=1S/C17H24ClNO/c1-12-4-5-15(10-13(12)2)11-17(20)19-8-6-16(7-9-19)14(3)18/h4-5,10,14,16H,6-9,11H2,1-3H3
InChIKeyUKTOESGTZBNLOM-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.71
Rot. Bonds3

About 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone

1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone (PubChem CID 106838762) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
PubChem CID106838762
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(C(C)Cl)CC2)cc1C
InChIInChI=1S/C17H24ClNO/c1-12-4-5-15(10-13(12)2)11-17(20)19-8-6-16(7-9-19)14(3)18/h4-5,10,14,16H,6-9,11H2,1-3H3
InChIKeyUKTOESGTZBNLOM-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.71
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-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 106838819
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 62538155
2-(3,4-dimethylphenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509955
1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 106838871
2-(3,4-dimethylphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110766864
2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107174
2-(3,4-dimethylphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 60654838
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 63596377
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone (CID 106838762) is 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)N2CCC(C(C)Cl)CC2)cc1C.
What is the InChIKey of 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is UKTOESGTZBNLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-12-4-5-15(10-13(12)2)11-17(20)19-8-6-16(7-9-19)14(3)18/h4-5,10,14,16H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 293.84 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 106838762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).