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

C42H60N2O4 — CID 6692786

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

N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6692786) has the molecular formula C42H60N2O4 and a molecular weight of 656.95 g/mol. Its IUPAC name is N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6692786
• Molecular Formula: C42H60N2O4
• Molecular Weight: 656.95 g/mol
• Exact Mass: 656.46
• IUPAC Name: N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2cccc(NC(=O)c3ccccc3)c2)OC(c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C42H60N2O4/c1-4-6-8-10-12-17-28-44(29-18-13-11-9-7-5-2)31-39-33(3)40(35-26-24-34(32-45)25-27-35)48-42(47-39)37-22-19-23-38(30-37)43-41(46)36-20-15-14-16-21-36/h14-16,19-27,30,33,39-40,42,45H,4-13,17-18,28-29,31-32H2,1-3H3,(H,43,46)/t33-,39+,40?,42+/m1/s1
• InChIKey: CAEXFXPSKDTTDQ-OUYJVBGSSA-N
• XLogP: 10.25
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.95
LogP ≤ 5	10.25
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-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide?

The IUPAC name of N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide (CID 6692786) is N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2cccc(NC(=O)c3ccccc3)c2)OC(c2ccc(CO)cc2)[C@@H]1C.

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

The InChIKey is CAEXFXPSKDTTDQ-OUYJVBGSSA-N. The full InChI is InChI=1S/C42H60N2O4/c1-4-6-8-10-12-17-28-44(29-18-13-11-9-7-5-2)31-39-33(3)40(35-26-24-34(32-45)25-27-35)48-42(47-39)37-22-19-23-38(30-37)43-41(46)36-20-15-14-16-21-36/h14-16,19-27,30,33,39-40,42,45H,4-13,17-18,28-29,31-32H2,1-3H3,(H,43,46)/t33-,39+,40?,42+/m1/s1.

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

N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 656.95 g/mol, XLogP of 10.25, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6692786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).