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

C23H27Cl2N3O2 — CID 46069686

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

N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 46069686) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide
• PubChem CID: 46069686
• Molecular Formula: C23H27Cl2N3O2
• Molecular Weight: 448.39 g/mol
• Exact Mass: 447.15
• IUPAC Name: N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1ccc(N2CCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C23H27Cl2N3O2/c1-23(2,3)14-21(29)26-17-6-8-18(9-7-17)28-12-4-11-27(22(28)30)15-16-5-10-19(24)20(25)13-16/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,26,29)
• InChIKey: HNXSHPROLAHZND-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.39
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide (CID 46069686) is N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(N2CCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1.

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

The InChIKey is HNXSHPROLAHZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c1-23(2,3)14-21(29)26-17-6-8-18(9-7-17)28-12-4-11-27(22(28)30)15-16-5-10-19(24)20(25)13-16/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,26,29).

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

N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 448.39 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 46069686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).