3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide

C16H17N3O4 — CID 119106214

IUPAC3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCOCCN2C(=O)CCC2=O)c1
InChIInChI=1S/C16H17N3O4/c17-11-12-2-1-3-13(10-12)16(22)18-6-8-23-9-7-19-14(20)4-5-15(19)21/h1-3,10H,4-9H2,(H,18,22)
InChIKeyWDTMIOQDEBXVHD-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.45
Rot. Bonds7

About 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide

3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide (PubChem CID 119106214) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide
PubChem CID119106214
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide
SMILESN#Cc1cccc(C(=O)NCCOCCN2C(=O)CCC2=O)c1
InChIInChI=1S/C16H17N3O4/c17-11-12-2-1-3-13(10-12)16(22)18-6-8-23-9-7-19-14(20)4-5-15(19)21/h1-3,10H,4-9H2,(H,18,22)
InChIKeyWDTMIOQDEBXVHD-UHFFFAOYSA-N
XLogP0.45
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide?
The IUPAC name of 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide (CID 119106214) is 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide is N#Cc1cccc(C(=O)NCCOCCN2C(=O)CCC2=O)c1.
What is the InChIKey of 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide?
The InChIKey is WDTMIOQDEBXVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c17-11-12-2-1-3-13(10-12)16(22)18-6-8-23-9-7-19-14(20)4-5-15(19)21/h1-3,10H,4-9H2,(H,18,22).
What are the key properties of 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide?
3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide has a molecular weight of 315.33 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]benzamide is sourced from PubChem (CID 119106214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).