N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C25H35IN6O — CID 111910340

About N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111910340) has the molecular formula C25H35IN6O and a molecular weight of 562.50 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• PubChem CID: 111910340
• Molecular Formula: C25H35IN6O
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.19
• IUPAC Name: N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NC1CCN(c2ccccc2)C1.I
• InChI: InChI=1S/C25H34N6O.HI/c1-2-26-24(28-22-13-16-31(19-22)23-11-4-3-5-12-23)27-18-20-9-8-10-21(17-20)29-25(32)30-14-6-7-15-30;/h3-5,8-12,17,22H,2,6-7,13-16,18-19H2,1H3,(H,29,32)(H2,26,27,28);1H
• InChIKey: VLARRYOWCKNPGD-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 72.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111910340) is N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NC1CCN(c2ccccc2)C1.I.

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

The InChIKey is VLARRYOWCKNPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O.HI/c1-2-26-24(28-22-13-16-31(19-22)23-11-4-3-5-12-23)27-18-20-9-8-10-21(17-20)29-25(32)30-14-6-7-15-30;/h3-5,8-12,17,22H,2,6-7,13-16,18-19H2,1H3,(H,29,32)(H2,26,27,28);1H.

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

N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 562.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111910340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).