prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

C37H40N2O5 — CID 5147403

About prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 5147403) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 5147403
• Molecular Formula: C37H40N2O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.29
• IUPAC Name: prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2cccc(C3OC(CN(C)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C37H40N2O5/c1-3-19-42-37(41)38-23-29-11-7-12-31(20-29)32-13-8-14-33(21-32)36-43-34(25-39(2)24-27-9-5-4-6-10-27)22-35(44-36)30-17-15-28(26-40)16-18-30/h3-18,20-21,34-36,40H,1,19,22-26H2,2H3,(H,38,41)
• InChIKey: OXMAHPJZYFDUHQ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 5147403) is prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The canonical SMILES for prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2cccc(C3OC(CN(C)Cc4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The InChIKey is OXMAHPJZYFDUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-3-19-42-37(41)38-23-29-11-7-12-31(20-29)32-13-8-14-33(21-32)36-43-34(25-39(2)24-27-9-5-4-6-10-27)22-35(44-36)30-17-15-28(26-40)16-18-30/h3-18,20-21,34-36,40H,1,19,22-26H2,2H3,(H,38,41).

What are the key properties of prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 592.74 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[3-[3-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 5147403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).