(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one

C20H23ClN2O2 — CID 38010558

IUPAC(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-15-6-3-4-9-19(15)25-16(2)20(24)23-12-10-22(11-13-23)18-8-5-7-17(21)14-18/h3-9,14,16H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyXBDMUIRKWQOKRA-INIZCTEOSA-N
MW358.87 g/mol
LogP3.76
Rot. Bonds4

About (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one (PubChem CID 38010558) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
PubChem CID38010558
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-15-6-3-4-9-19(15)25-16(2)20(24)23-12-10-22(11-13-23)18-8-5-7-17(21)14-18/h3-9,14,16H,10-13H2,1-2H3/t16-/m0/s1
InChIKeyXBDMUIRKWQOKRA-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

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
CID 40696539
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
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 17308649
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 3321756
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
(2S)-2-(3-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1290925
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 1254913

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one?
The IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one (CID 38010558) is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one is Cc1ccccc1O[C@@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one?
The InChIKey is XBDMUIRKWQOKRA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-15-6-3-4-9-19(15)25-16(2)20(24)23-12-10-22(11-13-23)18-8-5-7-17(21)14-18/h3-9,14,16H,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one?
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)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)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 38010558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).