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

C30H37N3O4 — CID 4179530

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

1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (PubChem CID 4179530) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• PubChem CID: 4179530
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: 1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• SMILES: CCNC(=O)NCc1ccc(C2OC(CN(C)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H37N3O4/c1-3-31-30(35)32-18-22-9-15-26(16-10-22)29-36-27(20-33(2)19-23-7-5-4-6-8-23)17-28(37-29)25-13-11-24(21-34)12-14-25/h4-16,27-29,34H,3,17-21H2,1-2H3,(H2,31,32,35)
• InChIKey: ZCTKNHHNEUZXPU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (CID 4179530) is 1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

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

The canonical SMILES for 1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc(C2OC(CN(C)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is ZCTKNHHNEUZXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-3-31-30(35)32-18-22-9-15-26(16-10-22)29-36-27(20-33(2)19-23-7-5-4-6-8-23)17-28(37-29)25-13-11-24(21-34)12-14-25/h4-16,27-29,34H,3,17-21H2,1-2H3,(H2,31,32,35).

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

1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea has a molecular weight of 503.64 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 4179530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).