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

C42H50N4O4 — CID 5223283

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

1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 5223283) has the molecular formula C42H50N4O4 and a molecular weight of 674.89 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 5223283
• Molecular Formula: C42H50N4O4
• Molecular Weight: 674.89 g/mol
• Exact Mass: 674.38
• IUPAC Name: 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccccc1)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CN4CCCC4)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C42H50N4O4/c47-30-32-16-18-34(19-17-32)40-25-39(29-46-22-8-15-38(46)28-45-20-4-5-21-45)49-41(50-40)37-14-7-13-36(24-37)35-12-6-11-33(23-35)27-44-42(48)43-26-31-9-2-1-3-10-31/h1-3,6-7,9-14,16-19,23-24,38-41,47H,4-5,8,15,20-22,25-30H2,(H2,43,44,48)
• InChIKey: IRDFDNKKWMWROU-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 86.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.89
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 5223283) is 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CN4CCCC4)CC(c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is IRDFDNKKWMWROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N4O4/c47-30-32-16-18-34(19-17-32)40-25-39(29-46-22-8-15-38(46)28-45-20-4-5-21-45)49-41(50-40)37-14-7-13-36(24-37)35-12-6-11-33(23-35)27-44-42(48)43-26-31-9-2-1-3-10-31/h1-3,6-7,9-14,16-19,23-24,38-41,47H,4-5,8,15,20-22,25-30H2,(H2,43,44,48).

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

1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 674.89 g/mol, XLogP of 6.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 5223283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).