1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea

C44H65N3O4 — CID 6703846

About 1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea

1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (PubChem CID 6703846) has the molecular formula C44H65N3O4 and a molecular weight of 700.02 g/mol. Its IUPAC name is 1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• PubChem CID: 6703846
• Molecular Formula: C44H65N3O4
• Molecular Weight: 700.02 g/mol
• Exact Mass: 699.50
• IUPAC Name: 1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)O1
• InChI: InChI=1S/C44H65N3O4/c1-4-7-9-11-13-15-28-47(29-16-14-12-10-8-5-2)33-41-31-42(38-22-20-35(34-48)21-23-38)51-43(50-41)39-26-24-37(25-27-39)40-19-17-18-36(30-40)32-46-44(49)45-6-3/h17-27,30,41-43,48H,4-16,28-29,31-34H2,1-3H3,(H2,45,46,49)/t41-,42+,43+/m1/s1
• InChIKey: SAFIWRDOTKCQFR-PYHIYFCPSA-N
• XLogP: 10.23
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.02
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea (CID 6703846) is 1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea.

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

The canonical SMILES for 1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NCC)c3)cc2)O1.

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

The InChIKey is SAFIWRDOTKCQFR-PYHIYFCPSA-N. The full InChI is InChI=1S/C44H65N3O4/c1-4-7-9-11-13-15-28-47(29-16-14-12-10-8-5-2)33-41-31-42(38-22-20-35(34-48)21-23-38)51-43(50-41)39-26-24-37(25-27-39)40-19-17-18-36(30-40)32-46-44(49)45-6-3/h17-27,30,41-43,48H,4-16,28-29,31-34H2,1-3H3,(H2,45,46,49)/t41-,42+,43+/m1/s1.

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

1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea has a molecular weight of 700.02 g/mol, XLogP of 10.23, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 6703846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).