3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one

C21H23ClN2O2 — CID 3062960

IUPAC3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one
SMILESO=C1OCC(c2ccccc2)C1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN2O2/c22-17-7-4-8-18(13-17)24-11-9-23(10-12-24)14-19-20(15-26-21(19)25)16-5-2-1-3-6-16/h1-8,13,19-20H,9-12,14-15H2
InChIKeyAOTIXLLFVWQUDL-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.42
Rot. Bonds4

About 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one

3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one (PubChem CID 3062960) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one
PubChem CID3062960
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one
SMILESO=C1OCC(c2ccccc2)C1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN2O2/c22-17-7-4-8-18(13-17)24-11-9-23(10-12-24)14-19-20(15-26-21(19)25)16-5-2-1-3-6-16/h1-8,13,19-20H,9-12,14-15H2
InChIKeyAOTIXLLFVWQUDL-UHFFFAOYSA-N
XLogP3.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Phenylpiperazin-1-yl)ethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45264271
Lobuprofen hydrochloride
CID 175780
Lobuprofen
CID 175781
US9802924, Entry 28
CID 86273862
US9802924, Entry 27
CID 86274098
2(3H)-Furanone, dihydro-4-phenyl-3-((4-phenyl-1-piperazinyl)methyl)-
CID 3062958
1-Piperazinepropanamide, 4-(3-chlorophenyl)-alpha-(2-hydroxy-1-phenylethyl)-
CID 3062959
3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45265592
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;hydrochloride
CID 177648183
2-[4-(2-Chlorophenyl)piperazin-1-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate--hydrogen chloride (1/1)
CID 65842
(4-(3-chlorophenyl)piperazin-1-yl)(4-phenyltetrahydro-2H-pyran-4-yl)methanone
CID 27456079
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid 3-[4-(3-chlorophenyl)-1-piperazinyl]propyl ester
CID 10621874

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one?
The IUPAC name of 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one (CID 3062960) is 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one?
The canonical SMILES for 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one is O=C1OCC(c2ccccc2)C1CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one?
The InChIKey is AOTIXLLFVWQUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-17-7-4-8-18(13-17)24-11-9-23(10-12-24)14-19-20(15-26-21(19)25)16-5-2-1-3-6-16/h1-8,13,19-20H,9-12,14-15H2.
What are the key properties of 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one?
3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one has a molecular weight of 370.88 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyloxolan-2-one is sourced from PubChem (CID 3062960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).