1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one

C16H21Cl2NO2 — CID 63395750

IUPAC1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C16H21Cl2NO2/c1-12(21-15-6-2-5-14(18)10-15)16(20)19-9-3-4-13(11-19)7-8-17/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3
InChIKeyYEWSNGLEZXSQFZ-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.97
Rot. Bonds5

About 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one

1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one (PubChem CID 63395750) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one
PubChem CID63395750
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C16H21Cl2NO2/c1-12(21-15-6-2-5-14(18)10-15)16(20)19-9-3-4-13(11-19)7-8-17/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3
InChIKeyYEWSNGLEZXSQFZ-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.97
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-[3-(aminomethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119464933
2-(3-chlorophenoxy)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115746672
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415000
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124695893
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
1-(3-amino-5-methylpiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 79994536
2-(3-chlorophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 43001973
2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397803

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one?
The IUPAC name of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one (CID 63395750) is 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one is CC(Oc1cccc(Cl)c1)C(=O)N1CCCC(CCCl)C1.
What is the InChIKey of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one?
The InChIKey is YEWSNGLEZXSQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-12(21-15-6-2-5-14(18)10-15)16(20)19-9-3-4-13(11-19)7-8-17/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3.
What are the key properties of 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one?
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one has a molecular weight of 330.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one is sourced from PubChem (CID 63395750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).