4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile

C15H19N3O2 — CID 67132038

IUPAC4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCNCCC2=O)cc1
InChIInChI=1S/C15H19N3O2/c16-12-13-2-4-14(5-3-13)20-11-1-9-18-10-8-17-7-6-15(18)19/h2-5,17H,1,6-11H2
InChIKeyKCSSOXRUBRJFHI-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.15
Rot. Bonds5

About 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile

4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile (PubChem CID 67132038) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
PubChem CID67132038
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCNCCC2=O)cc1
InChIInChI=1S/C15H19N3O2/c16-12-13-2-4-14(5-3-13)20-11-1-9-18-10-8-17-7-6-15(18)19/h2-5,17H,1,6-11H2
InChIKeyKCSSOXRUBRJFHI-UHFFFAOYSA-N
XLogP1.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile
CID 22122214
4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996405
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-(7-oxo-2H-1,4-diazepin-1-yl)propoxy]benzonitrile
CID 141076371
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 82296397
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
CID 43289123
4-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propoxy]benzonitrile
CID 61238279
4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile
CID 4968790
4-[3-[4-[3-(3-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996445
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile (CID 67132038) is 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCNCCC2=O)cc1.
What is the InChIKey of 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
The InChIKey is KCSSOXRUBRJFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-12-13-2-4-14(5-3-13)20-11-1-9-18-10-8-17-7-6-15(18)19/h2-5,17H,1,6-11H2.
What are the key properties of 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 67132038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).