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

C15H19N3O2 — CID 65360951

IUPAC3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCCNC(=O)C2)c1
InChIInChI=1S/C15H19N3O2/c16-11-13-4-1-5-14(10-13)20-9-3-8-18-7-2-6-17-15(19)12-18/h1,4-5,10H,2-3,6-9,12H2,(H,17,19)
InChIKeyFQVNRPNEXQPOTH-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.15
Rot. Bonds5

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

3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile (PubChem CID 65360951) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
PubChem CID65360951
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCCNC(=O)C2)c1
InChIInChI=1S/C15H19N3O2/c16-11-13-4-1-5-14(10-13)20-9-3-8-18-7-2-6-17-15(19)12-18/h1,4-5,10H,2-3,6-9,12H2,(H,17,19)
InChIKeyFQVNRPNEXQPOTH-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

3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
4-[3-(3-chlorophenoxy)propyl]piperazin-2-one
CID 47454012
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one
CID 62898000
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
CID 43289222
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
CID 63207415
4-[3-(4-aminophenoxy)propyl]piperazin-2-one
CID 43365531
4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 65366467
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile (CID 65360951) is 3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile is N#Cc1cccc(OCCCN2CCCNC(=O)C2)c1.
What is the InChIKey of 3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
The InChIKey is FQVNRPNEXQPOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-11-13-4-1-5-14(10-13)20-9-3-8-18-7-2-6-17-15(19)12-18/h1,4-5,10H,2-3,6-9,12H2,(H,17,19).
What are the key properties of 3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
3-[3-(3-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 3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 65360951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).