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

C40H47N5O5 — CID 5115897

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

N'-(2-aminophenyl)-N-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (PubChem CID 5115897) has the molecular formula C40H47N5O5 and a molecular weight of 677.85 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• PubChem CID: 5115897
• Molecular Formula: C40H47N5O5
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.36
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)Nc1ccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C40H47N5O5/c41-35-9-4-5-10-36(35)43-39(48)12-6-11-38(47)42-33-19-17-32(18-20-33)40-49-34(25-37(50-40)31-15-13-30(28-46)14-16-31)27-45-23-21-44(22-24-45)26-29-7-2-1-3-8-29/h1-5,7-10,13-20,34,37,40,46H,6,11-12,21-28,41H2,(H,42,47)(H,43,48)
• InChIKey: GLEQKCYEVTUMII-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	5.87
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-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (CID 5115897) is N'-(2-aminophenyl)-N-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is Nc1ccccc1NC(=O)CCCC(=O)Nc1ccc(C2OC(CN3CCN(Cc4ccccc4)CC3)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is GLEQKCYEVTUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O5/c41-35-9-4-5-10-36(35)43-39(48)12-6-11-38(47)42-33-19-17-32(18-20-33)40-49-34(25-37(50-40)31-15-13-30(28-46)14-16-31)27-45-23-21-44(22-24-45)26-29-7-2-1-3-8-29/h1-5,7-10,13-20,34,37,40,46H,6,11-12,21-28,41H2,(H,42,47)(H,43,48).

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

N'-(2-aminophenyl)-N-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide has a molecular weight of 677.85 g/mol, XLogP of 5.87, 13 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-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is sourced from PubChem (CID 5115897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).