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

C35H37N3O5 — CID 6698528

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

1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6698528) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is 1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6698528
• Molecular Formula: C35H37N3O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.27
• IUPAC Name: 1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• SMILES: C=CCN(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)O1
• InChI: InChI=1S/C35H37N3O5/c1-3-20-38(2)23-32-22-33(26-14-12-25(24-39)13-15-26)43-34(42-32)27-8-7-9-29(21-27)37-35(40)36-28-16-18-31(19-17-28)41-30-10-5-4-6-11-30/h3-19,21,32-34,39H,1,20,22-24H2,2H3,(H2,36,37,40)/t32-,33+,34+/m1/s1
• InChIKey: CZSDXDVFKGXZDC-WKNISULPSA-N
• XLogP: 7.28
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 6698528) is 1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is C=CCN(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)O1.

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

The InChIKey is CZSDXDVFKGXZDC-WKNISULPSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-3-20-38(2)23-32-22-33(26-14-12-25(24-39)13-15-26)43-34(42-32)27-8-7-9-29(21-27)37-35(40)36-28-16-18-31(19-17-28)41-30-10-5-4-6-11-30/h3-19,21,32-34,39H,1,20,22-24H2,2H3,(H2,36,37,40)/t32-,33+,34+/m1/s1.

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

1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 579.70 g/mol, XLogP of 7.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6698528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).