N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C33H36N6O3 — CID 23910259

About N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23910259) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 23910259
• Molecular Formula: C33H36N6O3
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: NCCCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(N)c2)c1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H36N6O3/c34-12-4-14-39(33(40)27-9-11-30-31(21-27)42-23-41-30)22-24-5-3-6-25(19-24)26-8-10-29(28(35)20-26)37-15-17-38(18-16-37)32-7-1-2-13-36-32/h1-3,5-11,13,19-21H,4,12,14-18,22-23,34-35H2
• InChIKey: OFVBKXNXZSESPQ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 110.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
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-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 23910259) is N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is NCCCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(N)c2)c1)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is OFVBKXNXZSESPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c34-12-4-14-39(33(40)27-9-11-30-31(21-27)42-23-41-30)22-24-5-3-6-25(19-24)26-8-10-29(28(35)20-26)37-15-17-38(18-16-37)32-7-1-2-13-36-32/h1-3,5-11,13,19-21H,4,12,14-18,22-23,34-35H2.

What are the key properties of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?

N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23910259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).