1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone

C17H24ClNO — CID 106838819

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

About 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone

1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone (PubChem CID 106838819) 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-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
PubChem CID106838819
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCC(C(C)Cl)CC2)c1
InChIInChI=1S/C17H24ClNO/c1-12-4-5-13(2)16(10-12)11-17(20)19-8-6-15(7-9-19)14(3)18/h4-5,10,14-15H,6-9,11H2,1-3H3
InChIKeyPFKJBUDXELQLNR-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-(3,4-dimethylphenyl)ethanone
CID 106838762
1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 82688404
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 106838914
1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63392909
1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 106838871
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
CID 86777585
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 120818565
2-(2,5-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707439
3-[1-[2-(2,5-dimethylphenyl)acetyl]piperidin-4-yl]benzoic acid
CID 166370510
2-(2,5-dimethylphenyl)-1-(4-hydroxyiminopiperidin-1-yl)ethanone
CID 62538187
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 62538822
1-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 72851249

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone (CID 106838819) is 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(CC(=O)N2CCC(C(C)Cl)CC2)c1.
What is the InChIKey of 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The InChIKey is PFKJBUDXELQLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-12-4-5-13(2)16(10-12)11-17(20)19-8-6-15(7-9-19)14(3)18/h4-5,10,14-15H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-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-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 106838819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).