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

C41H49N5O5 — CID 6674872

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

N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (PubChem CID 6674872) has the molecular formula C41H49N5O5 and a molecular weight of 691.87 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• PubChem CID: 6674872
• Molecular Formula: C41H49N5O5
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.37
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C41H49N5O5/c42-36-9-4-5-10-37(36)44-40(49)12-6-11-39(48)43-26-30-13-19-34(20-14-30)41-50-35(25-38(51-41)33-17-15-32(29-47)16-18-33)28-46-23-21-45(22-24-46)27-31-7-2-1-3-8-31/h1-5,7-10,13-20,35,38,41,47H,6,11-12,21-29,42H2,(H,43,48)(H,44,49)/t35-,38+,41+/m1/s1
• InChIKey: QZKHRHKFFKNMKX-AJAUKPJVSA-N
• XLogP: 5.55
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (CID 6674872) is N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is Nc1ccccc1NC(=O)CCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is QZKHRHKFFKNMKX-AJAUKPJVSA-N. The full InChI is InChI=1S/C41H49N5O5/c42-36-9-4-5-10-37(36)44-40(49)12-6-11-39(48)43-26-30-13-19-34(20-14-30)41-50-35(25-38(51-41)33-17-15-32(29-47)16-18-33)28-46-23-21-45(22-24-46)27-31-7-2-1-3-8-31/h1-5,7-10,13-20,35,38,41,47H,6,11-12,21-29,42H2,(H,43,48)(H,44,49)/t35-,38+,41+/m1/s1.

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

N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide has a molecular weight of 691.87 g/mol, XLogP of 5.55, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 6674872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).