2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride

C19H23Cl2N3O2 — CID 120732044

IUPAC2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCc1ccc(Cl)c(OC(C)C(=O)N2CCNCC2c2cccnc2)c1.Cl
InChIInChI=1S/C19H22ClN3O2.ClH/c1-13-5-6-16(20)18(10-13)25-14(2)19(24)23-9-8-22-12-17(23)15-4-3-7-21-11-15;/h3-7,10-11,14,17,22H,8-9,12H2,1-2H3;1H
InChIKeyZRMDIEHTVQAJIX-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.41
Rot. Bonds4

About 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride

2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 120732044) has the molecular formula C19H23Cl2N3O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID120732044
Molecular FormulaC19H23Cl2N3O2
Molecular Weight396.32 g/mol
Exact Mass395.12
IUPAC Name2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCc1ccc(Cl)c(OC(C)C(=O)N2CCNCC2c2cccnc2)c1.Cl
InChIInChI=1S/C19H22ClN3O2.ClH/c1-13-5-6-16(20)18(10-13)25-14(2)19(24)23-9-8-22-12-17(23)15-4-3-7-21-11-15;/h3-7,10-11,14,17,22H,8-9,12H2,1-2H3;1H
InChIKeyZRMDIEHTVQAJIX-UHFFFAOYSA-N
XLogP3.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120728927
2-(2-chlorophenyl)sulfanyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120730039
2-ethyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731770
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732560
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one;hydrochloride
CID 120737787
(3,5-dimethoxy-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731703
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
3-(3-chloro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732081
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 120803381
(2-pyridin-3-ylpiperazin-1-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone;hydrochloride
CID 120730545
(3-chloro-4-pyridinyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730350

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride (CID 120732044) is 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride is Cc1ccc(Cl)c(OC(C)C(=O)N2CCNCC2c2cccnc2)c1.Cl.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is ZRMDIEHTVQAJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2.ClH/c1-13-5-6-16(20)18(10-13)25-14(2)19(24)23-9-8-22-12-17(23)15-4-3-7-21-11-15;/h3-7,10-11,14,17,22H,8-9,12H2,1-2H3;1H.
What are the key properties of 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride?
2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 396.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120732044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).