N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide

C25H21ClN4O2 — CID 42868978

About N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide

N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide (PubChem CID 42868978) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide.

Molecular Properties

• Compound Name: N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide
• PubChem CID: 42868978
• Molecular Formula: C25H21ClN4O2
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.14
• IUPAC Name: N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide
• SMILES: N#Cc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(Cl)cc4)C3=O)cc2)c1
• InChI: InChI=1S/C25H21ClN4O2/c26-21-7-5-18(6-8-21)17-29-13-2-14-30(25(29)32)23-11-9-22(10-12-23)28-24(31)20-4-1-3-19(15-20)16-27/h1,3-12,15H,2,13-14,17H2,(H,28,31)
• InChIKey: YVRIMFWDQNOBMZ-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 N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide?

The IUPAC name of N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide (CID 42868978) is N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide.

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

The canonical SMILES for N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(Cl)cc4)C3=O)cc2)c1.

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

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

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

N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide 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 N-[4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-cyanobenzamide is sourced from PubChem (CID 42868978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).