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

C15H19N3O2 — CID 24761245

IUPAC3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(=O)N(CCO)CC2)c1
InChIInChI=1S/C15H19N3O2/c16-11-13-2-1-3-14(10-13)12-17-5-4-15(20)18(7-6-17)8-9-19/h1-3,10,19H,4-9,12H2
InChIKeyVZRLRVHJPSMGCE-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.58
Rot. Bonds4

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

3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 24761245) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID24761245
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(=O)N(CCO)CC2)c1
InChIInChI=1S/C15H19N3O2/c16-11-13-2-1-3-14(10-13)12-17-5-4-15(20)18(7-6-17)8-9-19/h1-3,10,19H,4-9,12H2
InChIKeyVZRLRVHJPSMGCE-UHFFFAOYSA-N
XLogP0.58
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (CID 24761245) is 3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(=O)N(CCO)CC2)c1.
What is the InChIKey of 3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is VZRLRVHJPSMGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-11-13-2-1-3-14(10-13)12-17-5-4-15(20)18(7-6-17)8-9-19/h1-3,10,19H,4-9,12H2.
What are the key properties of 3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 273.34 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethyl)-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24761245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).