3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile

C14H15N3O4 — CID 51074220

IUPAC3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)C1
InChIInChI=1S/C14H15N3O4/c1-20-12-6-10(7-15)2-3-11(12)21-9-14(19)17-5-4-16-13(18)8-17/h2-3,6H,4-5,8-9H2,1H3,(H,16,18)
InChIKeyGAAIDDCZGPDKLE-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.10
Rot. Bonds4

About 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile

3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile (PubChem CID 51074220) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
PubChem CID51074220
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)C1
InChIInChI=1S/C14H15N3O4/c1-20-12-6-10(7-15)2-3-11(12)21-9-14(19)17-5-4-16-13(18)8-17/h2-3,6H,4-5,8-9H2,1H3,(H,16,18)
InChIKeyGAAIDDCZGPDKLE-UHFFFAOYSA-N
XLogP-0.10
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 56799844
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461
4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one
CID 47006993
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
4-[2-(4-fluorophenoxy)acetyl]piperazin-2-one
CID 31095507
2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 62896297
4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
1-[2-(4-cyano-2-methoxyphenoxy)acetyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808382
4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 30798448
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155503125

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile (CID 51074220) is 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile is COc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)C1.
What is the InChIKey of 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile?
The InChIKey is GAAIDDCZGPDKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-20-12-6-10(7-15)2-3-11(12)21-9-14(19)17-5-4-16-13(18)8-17/h2-3,6H,4-5,8-9H2,1H3,(H,16,18).
What are the key properties of 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile?
3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile has a molecular weight of 289.29 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 51074220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).