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

C25H36IN5O2 — CID 111687087

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

N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111687087) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• PubChem CID: 111687087
• Molecular Formula: C25H36IN5O2
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCC(C)Oc1ccccc1C.I
• InChI: InChI=1S/C25H35N5O2.HI/c1-4-26-24(27-17-20(3)32-23-13-6-5-10-19(23)2)28-18-21-11-9-12-22(16-21)29-25(31)30-14-7-8-15-30;/h5-6,9-13,16,20H,4,7-8,14-15,17-18H2,1-3H3,(H,29,31)(H2,26,27,28);1H
• InChIKey: FACBITHAJJMPQS-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	4.76
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-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111687087) is N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCC(C)Oc1ccccc1C.I.

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

The InChIKey is FACBITHAJJMPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-4-26-24(27-17-20(3)32-23-13-6-5-10-19(23)2)28-18-21-11-9-12-22(16-21)29-25(31)30-14-7-8-15-30;/h5-6,9-13,16,20H,4,7-8,14-15,17-18H2,1-3H3,(H,29,31)(H2,26,27,28);1H.

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

N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111687087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).