3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile

C16H19N3O4 — CID 56799844

IUPAC3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C16H19N3O4/c1-2-22-14-9-12(10-17)3-4-13(14)23-11-16(21)19-7-5-15(20)18-6-8-19/h3-4,9H,2,5-8,11H2,1H3,(H,18,20)
InChIKeyHESZJDBZTZXUFT-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.68
Rot. Bonds5

About 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile

3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile (PubChem CID 56799844) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
PubChem CID56799844
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C16H19N3O4/c1-2-22-14-9-12(10-17)3-4-13(14)23-11-16(21)19-7-5-15(20)18-6-8-19/h3-4,9H,2,5-8,11H2,1H3,(H,18,20)
InChIKeyHESZJDBZTZXUFT-UHFFFAOYSA-N
XLogP0.68
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-ethoxy-4-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46570156
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
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3-ethoxy-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzonitrile
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1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one
CID 62045725
4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 94103332
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
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4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
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2-(4-cyano-2-ethoxyphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile (CID 56799844) is 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile is CCOc1cc(C#N)ccc1OCC(=O)N1CCNC(=O)CC1.
What is the InChIKey of 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile?
The InChIKey is HESZJDBZTZXUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-22-14-9-12(10-17)3-4-13(14)23-11-16(21)19-7-5-15(20)18-6-8-19/h3-4,9H,2,5-8,11H2,1H3,(H,18,20).
What are the key properties of 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile?
3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile has a molecular weight of 317.35 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 56799844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).