benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate

C27H29N3O5 — CID 46071516

About benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate

benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate (PubChem CID 46071516) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate
• PubChem CID: 46071516
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate
• SMILES: COc1ccc(CN2CCCN(c3ccc(OC)cc3NC(=O)OCc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C27H29N3O5/c1-33-22-11-9-20(10-12-22)18-29-15-6-16-30(27(29)32)25-14-13-23(34-2)17-24(25)28-26(31)35-19-21-7-4-3-5-8-21/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H,28,31)
• InChIKey: JWUHCVSZEYPNEK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate?

The IUPAC name of benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate (CID 46071516) is benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate?

The canonical SMILES for benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate is COc1ccc(CN2CCCN(c3ccc(OC)cc3NC(=O)OCc3ccccc3)C2=O)cc1.

What is the InChIKey of benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate?

The InChIKey is JWUHCVSZEYPNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-33-22-11-9-20(10-12-22)18-29-15-6-16-30(27(29)32)25-14-13-23(34-2)17-24(25)28-26(31)35-19-21-7-4-3-5-8-21/h3-5,7-14,17H,6,15-16,18-19H2,1-2H3,(H,28,31).

What are the key properties of benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate?

benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]carbamate is sourced from PubChem (CID 46071516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).