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

C48H64N2O4 — CID 6703855

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

N-[[2-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6703855) has the molecular formula C48H64N2O4 and a molecular weight of 733.05 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6703855
• Molecular Formula: C48H64N2O4
• Molecular Weight: 733.05 g/mol
• Exact Mass: 732.49
• IUPAC Name: N-[[2-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)O1
• InChI: InChI=1S/C48H64N2O4/c1-3-5-7-9-11-18-32-50(33-19-12-10-8-6-4-2)36-44-34-46(40-26-24-38(37-51)25-27-40)54-48(53-44)42-30-28-39(29-31-42)45-23-17-16-22-43(45)35-49-47(52)41-20-14-13-15-21-41/h13-17,20-31,44,46,48,51H,3-12,18-19,32-37H2,1-2H3,(H,49,52)/t44-,46+,48+/m1/s1
• InChIKey: FKTAHILNHBSCKO-ZHKLAMKDSA-N
• XLogP: 11.34
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.05
LogP ≤ 5	11.34
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,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6703855) is N-[[2-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[2-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)c3ccccc3)cc2)O1.

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

The InChIKey is FKTAHILNHBSCKO-ZHKLAMKDSA-N. The full InChI is InChI=1S/C48H64N2O4/c1-3-5-7-9-11-18-32-50(33-19-12-10-8-6-4-2)36-44-34-46(40-26-24-38(37-51)25-27-40)54-48(53-44)42-30-28-39(29-31-42)45-23-17-16-22-43(45)35-49-47(52)41-20-14-13-15-21-41/h13-17,20-31,44,46,48,51H,3-12,18-19,32-37H2,1-2H3,(H,49,52)/t44-,46+,48+/m1/s1.

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

N-[[2-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 733.05 g/mol, XLogP of 11.34, 23 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,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6703855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).