[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

C18H24Cl2N2O4 — CID 2508970

IUPAC[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCN(C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H24Cl2N2O4/c19-13-3-4-15(20)17(10-13)26-12-14(23)11-21-5-7-22(8-6-21)18(24)16-2-1-9-25-16/h3-4,10,14,16,23H,1-2,5-9,11-12H2/t14-,16+/m1/s1
InChIKeyJPDJOQWJRFFBAJ-ZBFHGGJFSA-N
MW403.31 g/mol
LogP2.06
Rot. Bonds6

About [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 2508970) has the molecular formula C18H24Cl2N2O4 and a molecular weight of 403.31 g/mol. Its IUPAC name is [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID2508970
Molecular FormulaC18H24Cl2N2O4
Molecular Weight403.31 g/mol
Exact Mass402.11
IUPAC Name[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCN(C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H24Cl2N2O4/c19-13-3-4-15(20)17(10-13)26-12-14(23)11-21-5-7-22(8-6-21)18(24)16-2-1-9-25-16/h3-4,10,14,16,23H,1-2,5-9,11-12H2/t14-,16+/m1/s1
InChIKeyJPDJOQWJRFFBAJ-ZBFHGGJFSA-N
XLogP2.06
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone with MolForge

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Related Compounds

[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 26007286
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 31085477
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191
2-[2-hydroxy-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 47021559
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2077821
[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 32513873
N-(4-chloro-2-fluorophenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide
CID 40952888
1-(2,5-dichlorophenoxy)-3-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 55629803
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971476
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 3144428

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 2508970) is [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is O=C([C@@H]1CCCO1)N1CCN(C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is JPDJOQWJRFFBAJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H24Cl2N2O4/c19-13-3-4-15(20)17(10-13)26-12-14(23)11-21-5-7-22(8-6-21)18(24)16-2-1-9-25-16/h3-4,10,14,16,23H,1-2,5-9,11-12H2/t14-,16+/m1/s1.
What are the key properties of [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 403.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 2508970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).