2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone

C18H23ClN2O4 — CID 17249879

IUPAC2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(C(=O)C3CCCO3)CC2)ccc1Cl
InChIInChI=1S/C18H23ClN2O4/c1-13-11-14(4-5-15(13)19)25-12-17(22)20-6-8-21(9-7-20)18(23)16-3-2-10-24-16/h4-5,11,16H,2-3,6-10,12H2,1H3
InChIKeyGXLXBDIFAUZQEE-UHFFFAOYSA-N
MW366.85 g/mol
LogP1.88
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 17249879) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID17249879
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(C(=O)C3CCCO3)CC2)ccc1Cl
InChIInChI=1S/C18H23ClN2O4/c1-13-11-14(4-5-15(13)19)25-12-17(22)20-6-8-21(9-7-20)18(23)16-3-2-10-24-16/h4-5,11,16H,2-3,6-10,12H2,1H3
InChIKeyGXLXBDIFAUZQEE-UHFFFAOYSA-N
XLogP1.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546629
2-(4-ethoxyphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 108536689
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262530
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987
2-methoxy-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 94150662
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
2-(4-chloro-3-methylphenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900231
2-(4-chloro-3-methylphenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356775

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (CID 17249879) is 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCN(C(=O)C3CCCO3)CC2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is GXLXBDIFAUZQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-13-11-14(4-5-15(13)19)25-12-17(22)20-6-8-21(9-7-20)18(23)16-3-2-10-24-16/h4-5,11,16H,2-3,6-10,12H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 366.85 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17249879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).