1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

C43H63N3O4 — CID 6692805

About 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6692805) has the molecular formula C43H63N3O4 and a molecular weight of 685.99 g/mol. Its IUPAC name is 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6692805
• Molecular Formula: C43H63N3O4
• Molecular Weight: 685.99 g/mol
• Exact Mass: 685.48
• IUPAC Name: 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2cccc(NC(=O)NCc3ccccc3)c2)OC(c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C43H63N3O4/c1-4-6-8-10-12-17-28-46(29-18-13-11-9-7-5-2)32-40-34(3)41(37-26-24-36(33-47)25-27-37)50-42(49-40)38-22-19-23-39(30-38)45-43(48)44-31-35-20-15-14-16-21-35/h14-16,19-27,30,34,40-42,47H,4-13,17-18,28-29,31-33H2,1-3H3,(H2,44,45,48)/t34-,40+,41?,42+/m1/s1
• InChIKey: DCVUNQOQVBCZFE-AUBFWJRWSA-N
• XLogP: 10.31
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.99
LogP ≤ 5	10.31
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-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 6692805) is 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

What is the SMILES notation for 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The canonical SMILES for 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2cccc(NC(=O)NCc3ccccc3)c2)OC(c2ccc(CO)cc2)[C@@H]1C.

What is the InChIKey of 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The InChIKey is DCVUNQOQVBCZFE-AUBFWJRWSA-N. The full InChI is InChI=1S/C43H63N3O4/c1-4-6-8-10-12-17-28-46(29-18-13-11-9-7-5-2)32-40-34(3)41(37-26-24-36(33-47)25-27-37)50-42(49-40)38-22-19-23-39(30-38)45-43(48)44-31-35-20-15-14-16-21-35/h14-16,19-27,30,34,40-42,47H,4-13,17-18,28-29,31-33H2,1-3H3,(H2,44,45,48)/t34-,40+,41?,42+/m1/s1.

What are the key properties of 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 685.99 g/mol, XLogP of 10.31, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6692805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).