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

C42H50N4O5 — CID 6676063

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

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 6676063) has the molecular formula C42H50N4O5 and a molecular weight of 690.88 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 6676063
• Molecular Formula: C42H50N4O5
• Molecular Weight: 690.88 g/mol
• Exact Mass: 690.38
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCCCC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C42H50N4O5/c43-37-14-2-3-15-38(37)45-41(49)17-5-4-16-40(48)44-27-31-10-8-11-33(24-31)34-12-9-13-35(25-34)42-50-36(28-46-22-6-1-7-23-46)26-39(51-42)32-20-18-30(29-47)19-21-32/h2-3,8-15,18-21,24-25,36,39,42,47H,1,4-7,16-17,22-23,26-29,43H2,(H,44,48)(H,45,49)/t36-,39+,42+/m0/s1
• InChIKey: RNTHYNFYXZDOGC-IVTHGCCQSA-N
• XLogP: 7.27
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.88
LogP ≤ 5	7.27
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-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 6676063) is N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCCCC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is RNTHYNFYXZDOGC-IVTHGCCQSA-N. The full InChI is InChI=1S/C42H50N4O5/c43-37-14-2-3-15-38(37)45-41(49)17-5-4-16-40(48)44-27-31-10-8-11-33(24-31)34-12-9-13-35(25-34)42-50-36(28-46-22-6-1-7-23-46)26-39(51-42)32-20-18-30(29-47)19-21-32/h2-3,8-15,18-21,24-25,36,39,42,47H,1,4-7,16-17,22-23,26-29,43H2,(H,44,48)(H,45,49)/t36-,39+,42+/m0/s1.

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

N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 690.88 g/mol, XLogP of 7.27, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6676063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).