N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide

C38H50N4O5 — CID 6672433

About N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide

N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (PubChem CID 6672433) has the molecular formula C38H50N4O5 and a molecular weight of 642.84 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• PubChem CID: 6672433
• Molecular Formula: C38H50N4O5
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.38
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H50N4O5/c39-33-10-6-7-11-34(33)41-37(45)13-5-2-1-4-12-36(44)40-25-28-14-20-31(21-15-28)38-46-32(26-42-22-8-3-9-23-42)24-35(47-38)30-18-16-29(27-43)17-19-30/h6-7,10-11,14-21,32,35,38,43H,1-5,8-9,12-13,22-27,39H2,(H,40,44)(H,41,45)/t32-,35+,38+/m1/s1
• InChIKey: MZQQUYNMFGZAQM-JHSTWOIOSA-N
• XLogP: 6.39
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (CID 6672433) is N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The InChIKey is MZQQUYNMFGZAQM-JHSTWOIOSA-N. The full InChI is InChI=1S/C38H50N4O5/c39-33-10-6-7-11-34(33)41-37(45)13-5-2-1-4-12-36(44)40-25-28-14-20-31(21-15-28)38-46-32(26-42-22-8-3-9-23-42)24-35(47-38)30-18-16-29(27-43)17-19-30/h6-7,10-11,14-21,32,35,38,43H,1-5,8-9,12-13,22-27,39H2,(H,40,44)(H,41,45)/t32-,35+,38+/m1/s1.

What are the key properties of N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide has a molecular weight of 642.84 g/mol, XLogP of 6.39, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6672433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).