1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone

C15H20ClNO — CID 63392909

IUPAC1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCCC(Cl)C2)c1
InChIInChI=1S/C15H20ClNO/c1-11-5-6-12(2)13(8-11)9-15(18)17-7-3-4-14(16)10-17/h5-6,8,14H,3-4,7,9-10H2,1-2H3
InChIKeyYDXSGISOLBRMRN-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.08
Rot. Bonds2

About 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone

1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone (PubChem CID 63392909) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
PubChem CID63392909
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCCC(Cl)C2)c1
InChIInChI=1S/C15H20ClNO/c1-11-5-6-12(2)13(8-11)9-15(18)17-7-3-4-14(16)10-17/h5-6,8,14H,3-4,7,9-10H2,1-2H3
InChIKeyYDXSGISOLBRMRN-UHFFFAOYSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.08
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-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
CID 86777585
2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443468
2-[3-[(3R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443469
1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 166189095
1-[2-(chloromethyl)morpholin-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 81210812
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 106838819
2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 99991754
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260901
4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylic acid
CID 62539492
2-(2,5-dimethylphenyl)-1-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]ethanone
CID 114500701
1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 82688404
1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722057

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone (CID 63392909) is 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(CC(=O)N2CCCC(Cl)C2)c1.
What is the InChIKey of 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone?
The InChIKey is YDXSGISOLBRMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-11-5-6-12(2)13(8-11)9-15(18)17-7-3-4-14(16)10-17/h5-6,8,14H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone?
1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone has a molecular weight of 265.78 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 63392909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).