1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone

C18H17Cl3N2O3 — CID 122243477

IUPAC1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C18H17Cl3N2O3/c19-12-3-4-16(14(20)8-12)25-11-18(24)23-7-1-2-13(10-23)26-17-5-6-22-9-15(17)21/h3-6,8-9,13H,1-2,7,10-11H2
InChIKeyMVYBXGDTWQIVCN-UHFFFAOYSA-N
MW415.70 g/mol
LogP4.49
Rot. Bonds5

About 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone

1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 122243477) has the molecular formula C18H17Cl3N2O3 and a molecular weight of 415.70 g/mol. Its IUPAC name is 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID122243477
Molecular FormulaC18H17Cl3N2O3
Molecular Weight415.70 g/mol
Exact Mass414.03
IUPAC Name1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCCC(Oc2ccncc2Cl)C1
InChIInChI=1S/C18H17Cl3N2O3/c19-12-3-4-16(14(20)8-12)25-11-18(24)23-7-1-2-13(10-23)26-17-5-6-22-9-15(17)21/h3-6,8-9,13H,1-2,7,10-11H2
InChIKeyMVYBXGDTWQIVCN-UHFFFAOYSA-N
XLogP4.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.70
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122256241
2-chloro-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 122256173
2-(2,4-dichlorophenoxy)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261314
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-cyclopentylethanone
CID 122256170
4-bromo-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]butan-1-one
CID 122256280
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-3-phenylpropan-1-one
CID 122256256
1-[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-2-ethoxyethanone
CID 119100246
2-(4-chloro-2-methylphenoxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 70786365
2-chloro-1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]propan-1-one
CID 122256176
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122256404
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The IUPAC name of 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone (CID 122243477) is 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCCC(Oc2ccncc2Cl)C1.
What is the InChIKey of 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The InChIKey is MVYBXGDTWQIVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2O3/c19-12-3-4-16(14(20)8-12)25-11-18(24)23-7-1-2-13(10-23)26-17-5-6-22-9-15(17)21/h3-6,8-9,13H,1-2,7,10-11H2.
What are the key properties of 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 415.70 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 122243477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).