N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C25H36IN5O — CID 111948564

About N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111948564) has the molecular formula C25H36IN5O and a molecular weight of 549.50 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• PubChem CID: 111948564
• Molecular Formula: C25H36IN5O
• Molecular Weight: 549.50 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCC(C)(C)c1ccccc1.I
• InChI: InChI=1S/C25H35N5O.HI/c1-4-26-23(28-19-25(2,3)21-12-6-5-7-13-21)27-18-20-11-10-14-22(17-20)29-24(31)30-15-8-9-16-30;/h5-7,10-14,17H,4,8-9,15-16,18-19H2,1-3H3,(H,29,31)(H2,26,27,28);1H
• InChIKey: XWDYBGBYRUAVOU-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111948564) is N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCC(C)(C)c1ccccc1.I.

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

The InChIKey is XWDYBGBYRUAVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O.HI/c1-4-26-23(28-19-25(2,3)21-12-6-5-7-13-21)27-18-20-11-10-14-22(17-20)29-24(31)30-15-8-9-16-30;/h5-7,10-14,17H,4,8-9,15-16,18-19H2,1-3H3,(H,29,31)(H2,26,27,28);1H.

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

N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111948564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).