3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile

C20H22N4O — CID 123886132

IUPAC3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CC(CNCCc3ccccc3)CNC2=O)c1
InChIInChI=1S/C20H22N4O/c21-12-17-7-4-8-19(11-17)24-15-18(14-23-20(24)25)13-22-10-9-16-5-2-1-3-6-16/h1-8,11,18,22H,9-10,13-15H2,(H,23,25)
InChIKeyWQJVWGLKQNXGCT-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.54
Rot. Bonds6

About 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile

3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile (PubChem CID 123886132) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile
PubChem CID123886132
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CC(CNCCc3ccccc3)CNC2=O)c1
InChIInChI=1S/C20H22N4O/c21-12-17-7-4-8-19(11-17)24-15-18(14-23-20(24)25)13-22-10-9-16-5-2-1-3-6-16/h1-8,11,18,22H,9-10,13-15H2,(H,23,25)
InChIKeyWQJVWGLKQNXGCT-UHFFFAOYSA-N
XLogP2.54
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile?
The IUPAC name of 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile (CID 123886132) is 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile.
What is the SMILES notation for 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile?
The canonical SMILES for 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile is N#Cc1cccc(N2CC(CNCCc3ccccc3)CNC2=O)c1.
What is the InChIKey of 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile?
The InChIKey is WQJVWGLKQNXGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-12-17-7-4-8-19(11-17)24-15-18(14-23-20(24)25)13-22-10-9-16-5-2-1-3-6-16/h1-8,11,18,22H,9-10,13-15H2,(H,23,25).
What are the key properties of 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile?
3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile has a molecular weight of 334.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzonitrile is sourced from PubChem (CID 123886132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).