3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

C18H20ClN3O2 — CID 120730564

IUPAC3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCOc1ccc(Cl)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H20ClN3O2/c19-15-3-5-16(6-4-15)24-11-7-18(23)22-10-9-21-13-17(22)14-2-1-8-20-12-14/h1-6,8,12,17,21H,7,9-11,13H2
InChIKeyODEAYYTUKOIQJI-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.68
Rot. Bonds5

About 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one

3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (PubChem CID 120730564) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
PubChem CID120730564
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCOc1ccc(Cl)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C18H20ClN3O2/c19-15-3-5-16(6-4-15)24-11-7-18(23)22-10-9-21-13-17(22)14-2-1-8-20-12-14/h1-6,8,12,17,21H,7,9-11,13H2
InChIKeyODEAYYTUKOIQJI-UHFFFAOYSA-N
XLogP2.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120731259
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
3-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propoxy]benzamide;hydrochloride
CID 120731940
4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732685
1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 120732200
2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732560
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
2-(4-ethoxyphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732198
3-(2-phenylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120732026
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one (CID 120730564) is 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is O=C(CCOc1ccc(Cl)cc1)N1CCNCC1c1cccnc1.
What is the InChIKey of 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ODEAYYTUKOIQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-3-5-16(6-4-15)24-11-7-18(23)22-10-9-21-13-17(22)14-2-1-8-20-12-14/h1-6,8,12,17,21H,7,9-11,13H2.
What are the key properties of 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one?
3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one has a molecular weight of 345.83 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 120730564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).