2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone

C17H18ClN3O3 — CID 90558704

IUPAC2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C17H18ClN3O3/c18-13-2-4-14(5-3-13)23-12-16(22)21-10-6-15(7-11-21)24-17-19-8-1-9-20-17/h1-5,8-9,15H,6-7,10-12H2
InChIKeyVBDLWENXRASYMM-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.58
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone

2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone (PubChem CID 90558704) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
PubChem CID90558704
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C17H18ClN3O3/c18-13-2-4-14(5-3-13)23-12-16(22)21-10-6-15(7-11-21)24-17-19-8-1-9-20-17/h1-5,8-9,15H,6-7,10-12H2
InChIKeyVBDLWENXRASYMM-UHFFFAOYSA-N
XLogP2.58
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 90566368
2-(4-chlorophenoxy)-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638277
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
2-(4-chlorophenoxy)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122247949
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178537
3-(4-methoxyphenyl)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 90558759
2-(4-chlorophenoxy)-1-[4-(2-methoxyanilino)piperidin-1-yl]ethanone
CID 3612489
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
3,3-diphenyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 90558733
2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082526
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397190

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone (CID 90558704) is 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone is O=C(COc1ccc(Cl)cc1)N1CCC(Oc2ncccn2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
The InChIKey is VBDLWENXRASYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c18-13-2-4-14(5-3-13)23-12-16(22)21-10-6-15(7-11-21)24-17-19-8-1-9-20-17/h1-5,8-9,15H,6-7,10-12H2.
What are the key properties of 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone?
2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone has a molecular weight of 347.80 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone is sourced from PubChem (CID 90558704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).