2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

C25H21ClN4O2 — CID 42868655

About 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 42868655) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• PubChem CID: 42868655
• Molecular Formula: C25H21ClN4O2
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• SMILES: N#Cc1ccccc1CN1CCCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)C1=O
• InChI: InChI=1S/C25H21ClN4O2/c26-23-9-4-3-8-22(23)24(31)28-20-10-12-21(13-11-20)30-15-5-14-29(25(30)32)17-19-7-2-1-6-18(19)16-27/h1-4,6-13H,5,14-15,17H2,(H,28,31)
• InChIKey: JZKKNIAEPTYNRF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (CID 42868655) is 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is N#Cc1ccccc1CN1CCCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)C1=O.

What is the InChIKey of 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

The InChIKey is JZKKNIAEPTYNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c26-23-9-4-3-8-22(23)24(31)28-20-10-12-21(13-11-20)30-15-5-14-29(25(30)32)17-19-7-2-1-6-18(19)16-27/h1-4,6-13H,5,14-15,17H2,(H,28,31).

What are the key properties of 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 444.92 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 42868655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).