1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

C38H47N3O4 — CID 3539380

About 1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 3539380) has the molecular formula C38H47N3O4 and a molecular weight of 609.81 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 3539380
• Molecular Formula: C38H47N3O4
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.36
• IUPAC Name: 1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CN(Cc1ccccc1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1
• InChI: InChI=1S/C38H47N3O4/c1-41(23-27-5-3-2-4-6-27)24-34-18-35(32-11-9-28(25-42)10-12-32)45-36(44-34)33-13-7-26(8-14-33)22-39-37(43)40-38-19-29-15-30(20-38)17-31(16-29)21-38/h2-14,29-31,34-36,42H,15-25H2,1H3,(H2,39,40,43)
• InChIKey: RLBWWMQDAOFMBP-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 3539380) is 1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is CN(Cc1ccccc1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1.

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

The InChIKey is RLBWWMQDAOFMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O4/c1-41(23-27-5-3-2-4-6-27)24-34-18-35(32-11-9-28(25-42)10-12-32)45-36(44-34)33-13-7-26(8-14-33)22-39-37(43)40-38-19-29-15-30(20-38)17-31(16-29)21-38/h2-14,29-31,34-36,42H,15-25H2,1H3,(H2,39,40,43).

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

1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 609.81 g/mol, XLogP of 6.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 3539380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).