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

C25H23Cl2N3O2 — CID 46070096

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

N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide (PubChem CID 46070096) has the molecular formula C25H23Cl2N3O2 and a molecular weight of 468.38 g/mol. Its IUPAC name is N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide
• PubChem CID: 46070096
• Molecular Formula: C25H23Cl2N3O2
• Molecular Weight: 468.38 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)Nc2cccc(N3CCCN(Cc4ccc(Cl)c(Cl)c4)C3=O)c2)c1
• InChI: InChI=1S/C25H23Cl2N3O2/c1-17-5-2-6-19(13-17)24(31)28-20-7-3-8-21(15-20)30-12-4-11-29(25(30)32)16-18-9-10-22(26)23(27)14-18/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H,28,31)
• InChIKey: IGOALYZUESYZEV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.38
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide (CID 46070096) is N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide.

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

The canonical SMILES for N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(N3CCCN(Cc4ccc(Cl)c(Cl)c4)C3=O)c2)c1.

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

The InChIKey is IGOALYZUESYZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2/c1-17-5-2-6-19(13-17)24(31)28-20-7-3-8-21(15-20)30-12-4-11-29(25(30)32)16-18-9-10-22(26)23(27)14-18/h2-3,5-10,13-15H,4,11-12,16H2,1H3,(H,28,31).

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

N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide has a molecular weight of 468.38 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 46070096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).