1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea

C43H47N3O4 — CID 4093106

About 1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea

1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (PubChem CID 4093106) has the molecular formula C43H47N3O4 and a molecular weight of 669.87 g/mol. Its IUPAC name is 1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• PubChem CID: 4093106
• Molecular Formula: C43H47N3O4
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.36
• IUPAC Name: 1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• SMILES: CCNC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C43H47N3O4/c1-3-44-43(48)45-26-35-16-10-17-37(24-35)38-18-11-19-39(25-38)42-49-40(31(2)41(50-42)36-22-20-34(30-47)21-23-36)29-46(27-32-12-6-4-7-13-32)28-33-14-8-5-9-15-33/h4-25,31,40-42,47H,3,26-30H2,1-2H3,(H2,44,45,48)
• InChIKey: FUUCFCZHKLQCDK-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (CID 4093106) is 1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

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

The canonical SMILES for 1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

The InChIKey is FUUCFCZHKLQCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N3O4/c1-3-44-43(48)45-26-35-16-10-17-37(24-35)38-18-11-19-39(25-38)42-49-40(31(2)41(50-42)36-22-20-34(30-47)21-23-36)29-46(27-32-12-6-4-7-13-32)28-33-14-8-5-9-15-33/h4-25,31,40-42,47H,3,26-30H2,1-2H3,(H2,44,45,48).

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

1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea has a molecular weight of 669.87 g/mol, XLogP of 8.16, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 4093106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).