(2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

C19H23ClN3O2+ — CID 7394041

IUPAC(2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc(O[C@@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Cl
InChIInChI=1S/C19H22ClN3O2/c1-14-13-16(6-7-17(14)20)25-15(2)19(24)23-11-9-22(10-12-23)18-5-3-4-8-21-18/h3-8,13,15H,9-12H2,1-2H3/p+1/t15-/m0/s1
InChIKeyJMYROZDLQXVDDO-HNNXBMFYSA-O
MW360.87 g/mol
LogP2.58
Rot. Bonds4

About (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

(2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 7394041) has the molecular formula C19H23ClN3O2+ and a molecular weight of 360.87 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
PubChem CID7394041
Molecular FormulaC19H23ClN3O2+
Molecular Weight360.87 g/mol
Exact Mass360.15
IUPAC Name(2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc(O[C@@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Cl
InChIInChI=1S/C19H22ClN3O2/c1-14-13-16(6-7-17(14)20)25-15(2)19(24)23-11-9-22(10-12-23)18-5-3-4-8-21-18/h3-8,13,15H,9-12H2,1-2H3/p+1/t15-/m0/s1
InChIKeyJMYROZDLQXVDDO-HNNXBMFYSA-O
XLogP2.58
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7375104
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 17308649
2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434137
2-(4-chloro-3-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 55829646
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 18161263
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365846
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one (CID 7394041) is (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one is Cc1cc(O[C@@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Cl.
What is the InChIKey of (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is JMYROZDLQXVDDO-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H22ClN3O2/c1-14-13-16(6-7-17(14)20)25-15(2)19(24)23-11-9-22(10-12-23)18-5-3-4-8-21-18/h3-8,13,15H,9-12H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
(2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 360.87 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 7394041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).