3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea

C30H39N3O3 — CID 89359113

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea (PubChem CID 89359113) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea
• PubChem CID: 89359113
• Molecular Formula: C30H39N3O3
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.30
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea
• SMILES: C=C(c1ccc(CN(C)C(=O)NCC2COc3ccccc3O2)cc1)N1CC2(C)CC1CC(C)(C)C2
• InChI: InChI=1S/C30H39N3O3/c1-21(33-20-30(4)15-24(33)14-29(2,3)19-30)23-12-10-22(11-13-23)17-32(5)28(34)31-16-25-18-35-26-8-6-7-9-27(26)36-25/h6-13,24-25H,1,14-20H2,2-5H3,(H,31,34)
• InChIKey: WXRWFDJCOFEMLL-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea?

The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea (CID 89359113) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea.

What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea?

The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea is C=C(c1ccc(CN(C)C(=O)NCC2COc3ccccc3O2)cc1)N1CC2(C)CC1CC(C)(C)C2.

What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea?

The InChIKey is WXRWFDJCOFEMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-21(33-20-30(4)15-24(33)14-29(2,3)19-30)23-12-10-22(11-13-23)17-32(5)28(34)31-16-25-18-35-26-8-6-7-9-27(26)36-25/h6-13,24-25H,1,14-20H2,2-5H3,(H,31,34).

What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea?

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea has a molecular weight of 489.66 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-1-[[4-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]phenyl]methyl]urea is sourced from PubChem (CID 89359113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).