benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate

C26H27N3O4 — CID 42868694

About benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate

benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate (PubChem CID 42868694) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate
• PubChem CID: 42868694
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate
• SMILES: COc1ccccc1CN1CCCN(c2ccc(NC(=O)OCc3ccccc3)cc2)C1=O
• InChI: InChI=1S/C26H27N3O4/c1-32-24-11-6-5-10-21(24)18-28-16-7-17-29(26(28)31)23-14-12-22(13-15-23)27-25(30)33-19-20-8-3-2-4-9-20/h2-6,8-15H,7,16-19H2,1H3,(H,27,30)
• InChIKey: YEIKXCSLSOCCFK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate (CID 42868694) is benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate.

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

The canonical SMILES for benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate is COc1ccccc1CN1CCCN(c2ccc(NC(=O)OCc3ccccc3)cc2)C1=O.

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

The InChIKey is YEIKXCSLSOCCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-32-24-11-6-5-10-21(24)18-28-16-7-17-29(26(28)31)23-14-12-22(13-15-23)27-25(30)33-19-20-8-3-2-4-9-20/h2-6,8-15H,7,16-19H2,1H3,(H,27,30).

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

benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[3-[(2-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate is sourced from PubChem (CID 42868694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).