prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

C44H46N2O5 — CID 5141845

About prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 5141845) has the molecular formula C44H46N2O5 and a molecular weight of 682.86 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 5141845
• Molecular Formula: C44H46N2O5
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.34
• IUPAC Name: prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C44H46N2O5/c1-3-24-49-44(48)45-27-36-16-10-17-38(25-36)39-18-11-19-40(26-39)43-50-41(32(2)42(51-43)37-22-20-35(31-47)21-23-37)30-46(28-33-12-6-4-7-13-33)29-34-14-8-5-9-15-34/h3-23,25-26,32,41-43,47H,1,24,27-31H2,2H3,(H,45,48)
• InChIKey: NMENBATUDVEFSQ-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	8.75
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-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 5141845) is prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The canonical SMILES for prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The InChIKey is NMENBATUDVEFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2O5/c1-3-24-49-44(48)45-27-36-16-10-17-38(25-36)39-18-11-19-40(26-39)43-50-41(32(2)42(51-43)37-22-20-35(31-47)21-23-37)30-46(28-33-12-6-4-7-13-33)29-34-14-8-5-9-15-34/h3-23,25-26,32,41-43,47H,1,24,27-31H2,2H3,(H,45,48).

What are the key properties of prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 682.86 g/mol, XLogP of 8.75, 14 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-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 5141845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).