1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C32H39N3O4 — CID 4158130

About 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4158130) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4158130
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)O1
• InChI: InChI=1S/C32H39N3O4/c1-4-17-35(3)21-29-19-30(26-11-9-23(22-36)10-12-26)39-31(38-29)27-15-13-25(14-16-27)28-8-6-7-24(18-28)20-34-32(37)33-5-2/h4,6-16,18,29-31,36H,1,5,17,19-22H2,2-3H3,(H2,33,34,37)
• InChIKey: WTKMZCIDTQKVHQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4158130) is 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C=CCN(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)O1.

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

The InChIKey is WTKMZCIDTQKVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-4-17-35(3)21-29-19-30(26-11-9-23(22-36)10-12-26)39-31(38-29)27-15-13-25(14-16-27)28-8-6-7-24(18-28)20-34-32(37)33-5-2/h4,6-16,18,29-31,36H,1,5,17,19-22H2,2-3H3,(H2,33,34,37).

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

1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 529.68 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4158130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).