(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one

C20H23ClN2O2 — CID 1220793

IUPAC(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-15-14-17(21)8-9-19(15)25-16(2)20(24)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h3-9,14,16H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyMKXNDJSLQLSEKE-INIZCTEOSA-N
MW358.87 g/mol
LogP3.76
Rot. Bonds4

About (2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one

(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 1220793) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID1220793
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-15-14-17(21)8-9-19(15)25-16(2)20(24)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h3-9,14,16H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyMKXNDJSLQLSEKE-INIZCTEOSA-N
XLogP3.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 38010558
1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021434
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17193924
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 40696539
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 46634903

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 1220793) is (2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is MKXNDJSLQLSEKE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-15-14-17(21)8-9-19(15)25-16(2)20(24)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h3-9,14,16H,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one?
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 358.87 g/mol, XLogP of 3.76, 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-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 1220793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).