1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C33H41N3O4 — CID 3441135

About 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 3441135) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 3441135
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: C=CCN(C)CC1OC(c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C33H41N3O4/c1-5-18-36(4)21-30-23(3)31(27-12-10-24(22-37)11-13-27)40-32(39-30)28-16-14-26(15-17-28)29-9-7-8-25(19-29)20-35-33(38)34-6-2/h5,7-17,19,23,30-32,37H,1,6,18,20-22H2,2-4H3,(H2,34,35,38)
• InChIKey: WPJGTOOPFBXPBO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	5.57
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]-5-methyl-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]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 3441135) is 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-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]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C=CCN(C)CC1OC(c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)OC(c2ccc(CO)cc2)C1C.

What is the InChIKey of 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is WPJGTOOPFBXPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-5-18-36(4)21-30-23(3)31(27-12-10-24(22-37)11-13-27)40-32(39-30)28-16-14-26(15-17-28)29-9-7-8-25(19-29)20-35-33(38)34-6-2/h5,7-17,19,23,30-32,37H,1,6,18,20-22H2,2-4H3,(H2,34,35,38).

What are the key properties of 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-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]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 543.71 g/mol, XLogP of 5.57, 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]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 3441135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).