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

C36H45N3O4 — CID 4127275

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

1-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (PubChem CID 4127275) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is 1-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• PubChem CID: 4127275
• Molecular Formula: C36H45N3O4
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.34
• IUPAC Name: 1-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• SMILES: C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)NCC)c3)c2)O1)C1CCCC1
• InChI: InChI=1S/C36H45N3O4/c1-3-19-39(32-13-5-6-14-32)24-33-22-34(28-17-15-26(25-40)16-18-28)43-35(42-33)31-12-8-11-30(21-31)29-10-7-9-27(20-29)23-38-36(41)37-4-2/h3,7-12,15-18,20-21,32-35,40H,1,4-6,13-14,19,22-25H2,2H3,(H2,37,38,41)
• InChIKey: HMCFHFOGXVVMBI-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	6.64
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-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea?

The IUPAC name of 1-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (CID 4127275) is 1-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

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

The canonical SMILES for 1-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CNC(=O)NCC)c3)c2)O1)C1CCCC1.

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

The InChIKey is HMCFHFOGXVVMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-3-19-39(32-13-5-6-14-32)24-33-22-34(28-17-15-26(25-40)16-18-28)43-35(42-33)31-12-8-11-30(21-31)29-10-7-9-27(20-29)23-38-36(41)37-4-2/h3,7-12,15-18,20-21,32-35,40H,1,4-6,13-14,19,22-25H2,2H3,(H2,37,38,41).

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

1-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea has a molecular weight of 583.77 g/mol, XLogP of 6.64, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 4127275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).