3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one

C18H24N2O4 — CID 42960406

IUPAC3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one
SMILESCc1cccc(OCC(=O)N2CCN(C3CCOC3=O)CC2)c1C
InChIInChI=1S/C18H24N2O4/c1-13-4-3-5-16(14(13)2)24-12-17(21)20-9-7-19(8-10-20)15-6-11-23-18(15)22/h3-5,15H,6-12H2,1-2H3
InChIKeyWXNXUTYAZGKSIQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.14
Rot. Bonds4

About 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one

3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one (PubChem CID 42960406) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one
PubChem CID42960406
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one
SMILESCc1cccc(OCC(=O)N2CCN(C3CCOC3=O)CC2)c1C
InChIInChI=1S/C18H24N2O4/c1-13-4-3-5-16(14(13)2)24-12-17(21)20-9-7-19(8-10-20)15-6-11-23-18(15)22/h3-5,15H,6-12H2,1-2H3
InChIKeyWXNXUTYAZGKSIQ-UHFFFAOYSA-N
XLogP1.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
2-(2,3-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 138623960
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one
CID 62045725
2-chloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565064
butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 108568741

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one?
The IUPAC name of 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one (CID 42960406) is 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one.
What is the SMILES notation for 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one?
The canonical SMILES for 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one is Cc1cccc(OCC(=O)N2CCN(C3CCOC3=O)CC2)c1C.
What is the InChIKey of 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one?
The InChIKey is WXNXUTYAZGKSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13-4-3-5-16(14(13)2)24-12-17(21)20-9-7-19(8-10-20)15-6-11-23-18(15)22/h3-5,15H,6-12H2,1-2H3.
What are the key properties of 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one?
3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one has a molecular weight of 332.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one is sourced from PubChem (CID 42960406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).