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

C25H33N3O3 — CID 46071543

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

N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 46071543) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide
• PubChem CID: 46071543
• Molecular Formula: C25H33N3O3
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.25
• IUPAC Name: N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide
• SMILES: COc1ccc(NC(=O)CC(C)(C)C)cc1N1CCCN(Cc2cccc(C)c2)C1=O
• InChI: InChI=1S/C25H33N3O3/c1-18-8-6-9-19(14-18)17-27-12-7-13-28(24(27)30)21-15-20(10-11-22(21)31-5)26-23(29)16-25(2,3)4/h6,8-11,14-15H,7,12-13,16-17H2,1-5H3,(H,26,29)
• InChIKey: KTUVCUGDEGTRTH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide (CID 46071543) is N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide is COc1ccc(NC(=O)CC(C)(C)C)cc1N1CCCN(Cc2cccc(C)c2)C1=O.

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

The InChIKey is KTUVCUGDEGTRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18-8-6-9-19(14-18)17-27-12-7-13-28(24(27)30)21-15-20(10-11-22(21)31-5)26-23(29)16-25(2,3)4/h6,8-11,14-15H,7,12-13,16-17H2,1-5H3,(H,26,29).

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

N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 423.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 46071543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).