N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C24H32IN5O3 — CID 111380372

About N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111380372) has the molecular formula C24H32IN5O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• PubChem CID: 111380372
• Molecular Formula: C24H32IN5O3
• Molecular Weight: 565.46 g/mol
• Exact Mass: 565.15
• IUPAC Name: N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C24H31N5O3.HI/c1-2-25-23(26-11-10-18-8-9-21-22(15-18)32-17-31-21)27-16-19-6-5-7-20(14-19)28-24(30)29-12-3-4-13-29;/h5-9,14-15H,2-4,10-13,16-17H2,1H3,(H,28,30)(H2,25,26,27);1H
• InChIKey: IXEXIDYYMWMYAG-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111380372) is N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

The InChIKey is IXEXIDYYMWMYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.HI/c1-2-25-23(26-11-10-18-8-9-21-22(15-18)32-17-31-21)27-16-19-6-5-7-20(14-19)28-24(30)29-12-3-4-13-29;/h5-9,14-15H,2-4,10-13,16-17H2,1H3,(H,28,30)(H2,25,26,27);1H.

What are the key properties of N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 565.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111380372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).