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

C15H19N3O3 — CID 63003932

IUPAC2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CN1CCNC(=O)CC1
InChIInChI=1S/C15H19N3O3/c16-9-12-3-1-2-4-14(12)21-11-13(19)10-18-7-5-15(20)17-6-8-18/h1-4,13,19H,5-8,10-11H2,(H,17,20)
InChIKeyDDYGGZXVBWYSRO-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.12
Rot. Bonds5

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

2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile (PubChem CID 63003932) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
PubChem CID63003932
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CN1CCNC(=O)CC1
InChIInChI=1S/C15H19N3O3/c16-9-12-3-1-2-4-14(12)21-11-13(19)10-18-7-5-15(20)17-6-8-18/h1-4,13,19H,5-8,10-11H2,(H,17,20)
InChIKeyDDYGGZXVBWYSRO-UHFFFAOYSA-N
XLogP0.12
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
CID 110908640
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
CID 110882982
1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one
CID 75520457
2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 45241027
2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
CID 126815230
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 75504368
4-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperazin-2-one
CID 18081715
4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 43213542
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 110932805
2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391718
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile (CID 63003932) is 2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile is N#Cc1ccccc1OCC(O)CN1CCNC(=O)CC1.
What is the InChIKey of 2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
The InChIKey is DDYGGZXVBWYSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c16-9-12-3-1-2-4-14(12)21-11-13(19)10-18-7-5-15(20)17-6-8-18/h1-4,13,19H,5-8,10-11H2,(H,17,20).
What are the key properties of 2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile?
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile has a molecular weight of 289.33 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 63003932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).