benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate

C27H29N3O3 — CID 46070631

About benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate

benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate (PubChem CID 46070631) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate
• PubChem CID: 46070631
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate
• SMILES: Cc1ccc(C)c(CN2CCCN(c3cccc(NC(=O)OCc4ccccc4)c3)C2=O)c1
• InChI: InChI=1S/C27H29N3O3/c1-20-12-13-21(2)23(16-20)18-29-14-7-15-30(27(29)32)25-11-6-10-24(17-25)28-26(31)33-19-22-8-4-3-5-9-22/h3-6,8-13,16-17H,7,14-15,18-19H2,1-2H3,(H,28,31)
• InChIKey: FJGFJFBPBBVRQW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate?

The IUPAC name of benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate (CID 46070631) is benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate?

The canonical SMILES for benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate is Cc1ccc(C)c(CN2CCCN(c3cccc(NC(=O)OCc4ccccc4)c3)C2=O)c1.

What is the InChIKey of benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate?

The InChIKey is FJGFJFBPBBVRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-12-13-21(2)23(16-20)18-29-14-7-15-30(27(29)32)25-11-6-10-24(17-25)28-26(31)33-19-22-8-4-3-5-9-22/h3-6,8-13,16-17H,7,14-15,18-19H2,1-2H3,(H,28,31).

What are the key properties of benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate?

benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate has a molecular weight of 443.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate is sourced from PubChem (CID 46070631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).