1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone

C14H17Cl2NO2 — CID 114683193

IUPAC1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone
SMILESCC1CN(C(=O)COc2cccc(Cl)c2)CCC1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-10-8-17(6-5-13(10)16)14(18)9-19-12-4-2-3-11(15)7-12/h2-4,7,10,13H,5-6,8-9H2,1H3
InChIKeyUJADSNNGSSJPBR-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.19
Rot. Bonds3

About 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone

1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone (PubChem CID 114683193) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone
PubChem CID114683193
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone
SMILESCC1CN(C(=O)COc2cccc(Cl)c2)CCC1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-10-8-17(6-5-13(10)16)14(18)9-19-12-4-2-3-11(15)7-12/h2-4,7,10,13H,5-6,8-9H2,1H3
InChIKeyUJADSNNGSSJPBR-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.19
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

2-(3-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535582
2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 78979812
2-(3-chlorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371114
2-(3-aminophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114677451
1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80669972
N-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 34349122
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid
CID 43521222
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
2-(3-chlorophenoxy)-1-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]pyrrolidin-1-yl]ethanone
CID 83275804
2-(4-chloro-3-methylphenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900231
2-(3-ethylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262044

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone?
The IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone (CID 114683193) is 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone.
What is the SMILES notation for 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone?
The canonical SMILES for 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone is CC1CN(C(=O)COc2cccc(Cl)c2)CCC1Cl.
What is the InChIKey of 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone?
The InChIKey is UJADSNNGSSJPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-10-8-17(6-5-13(10)16)14(18)9-19-12-4-2-3-11(15)7-12/h2-4,7,10,13H,5-6,8-9H2,1H3.
What are the key properties of 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone?
1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone has a molecular weight of 302.20 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylpiperidin-1-yl)-2-(3-chlorophenoxy)ethanone is sourced from PubChem (CID 114683193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).