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

C17H24ClNO2 — CID 82688404

IUPAC1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCC(OCCCl)CC2)c1
InChIInChI=1S/C17H24ClNO2/c1-13-3-4-14(2)15(11-13)12-17(20)19-8-5-16(6-9-19)21-10-7-18/h3-4,11,16H,5-10,12H2,1-2H3
InChIKeySGJGYUWOTWYMNX-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.09
Rot. Bonds5

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

1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone (PubChem CID 82688404) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
PubChem CID82688404
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCC(OCCCl)CC2)c1
InChIInChI=1S/C17H24ClNO2/c1-13-3-4-14(2)15(11-13)12-17(20)19-8-5-16(6-9-19)21-10-7-18/h3-4,11,16H,5-10,12H2,1-2H3
InChIKeySGJGYUWOTWYMNX-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
[4-(2-chloroethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863992
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 82701691
1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63392909
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 120818565
[4-(2-chloroethoxy)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 82701395
2-(2,5-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707439
methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
1-[2-(chloromethyl)morpholin-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 81210812
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 82701908
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone (CID 82688404) is 1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(CC(=O)N2CCC(OCCCl)CC2)c1.
What is the InChIKey of 1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The InChIKey is SGJGYUWOTWYMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-13-3-4-14(2)15(11-13)12-17(20)19-8-5-16(6-9-19)21-10-7-18/h3-4,11,16H,5-10,12H2,1-2H3.
What are the key properties of 1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone has a molecular weight of 309.84 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethoxy)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 82688404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).