1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea

C34H43N3O5 — CID 4143993

About 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea

1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 4143993) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 4143993
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: COCC1CCCN1CC1OC(c2ccc(CNC(=O)NCc3ccccc3)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C34H43N3O5/c1-24-31(21-37-18-6-9-30(37)23-40-2)41-33(42-32(24)28-14-12-27(22-38)13-15-28)29-16-10-26(11-17-29)20-36-34(39)35-19-25-7-4-3-5-8-25/h3-5,7-8,10-17,24,30-33,38H,6,9,18-23H2,1-2H3,(H2,35,36,39)
• InChIKey: RTBWMHWLGLDLMZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 4143993) is 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is COCC1CCCN1CC1OC(c2ccc(CNC(=O)NCc3ccccc3)cc2)OC(c2ccc(CO)cc2)C1C.

What is the InChIKey of 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is RTBWMHWLGLDLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-24-31(21-37-18-6-9-30(37)23-40-2)41-33(42-32(24)28-14-12-27(22-38)13-15-28)29-16-10-26(11-17-29)20-36-34(39)35-19-25-7-4-3-5-8-25/h3-5,7-8,10-17,24,30-33,38H,6,9,18-23H2,1-2H3,(H2,35,36,39).

What are the key properties of 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 573.73 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 4143993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).