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

C44H64N2O4 — CID 6692863

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

N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6692863) has the molecular formula C44H64N2O4 and a molecular weight of 685.01 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 6692863
• Molecular Formula: C44H64N2O4
• Molecular Weight: 685.01 g/mol
• Exact Mass: 684.49
• IUPAC Name: N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2ccc(-c3ccccc3CNC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C44H64N2O4/c1-5-7-9-11-13-17-29-46(30-18-14-12-10-8-6-2)32-42-34(3)43(38-23-21-36(33-47)22-24-38)50-44(49-42)39-27-25-37(26-28-39)41-20-16-15-19-40(41)31-45-35(4)48/h15-16,19-28,34,42-44,47H,5-14,17-18,29-33H2,1-4H3,(H,45,48)/t34-,42+,43?,44+/m1/s1
• InChIKey: YBYUWMZXSYVRHZ-BMAAAYFGSA-N
• XLogP: 10.30
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.01
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
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 N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6692863) is N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2ccc(-c3ccccc3CNC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@@H]1C.

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

The InChIKey is YBYUWMZXSYVRHZ-BMAAAYFGSA-N. The full InChI is InChI=1S/C44H64N2O4/c1-5-7-9-11-13-17-29-46(30-18-14-12-10-8-6-2)32-42-34(3)43(38-23-21-36(33-47)22-24-38)50-44(49-42)39-27-25-37(26-28-39)41-20-16-15-19-40(41)31-45-35(4)48/h15-16,19-28,34,42-44,47H,5-14,17-18,29-33H2,1-4H3,(H,45,48)/t34-,42+,43?,44+/m1/s1.

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

N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 685.01 g/mol, XLogP of 10.30, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6692863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).