N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C25H31IN4O3 — CID 111588798

About N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111588798) has the molecular formula C25H31IN4O3 and a molecular weight of 562.45 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111588798
• Molecular Formula: C25H31IN4O3
• Molecular Weight: 562.45 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCc1ccc(C)c(OC)c1.I
• InChI: InChI=1S/C25H30N4O3.HI/c1-4-26-25(27-13-12-19-11-10-18(2)23(16-19)31-3)28-17-20-7-5-8-21(15-20)29-24(30)22-9-6-14-32-22;/h5-11,14-16H,4,12-13,17H2,1-3H3,(H,29,30)(H2,26,27,28);1H
• InChIKey: BWWYRJAREBOLBX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	4.76
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-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111588798) is N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCc1ccc(C)c(OC)c1.I.

What is the InChIKey of N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The InChIKey is BWWYRJAREBOLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.HI/c1-4-26-25(27-13-12-19-11-10-18(2)23(16-19)31-3)28-17-20-7-5-8-21(15-20)29-24(30)22-9-6-14-32-22;/h5-11,14-16H,4,12-13,17H2,1-3H3,(H,29,30)(H2,26,27,28);1H.

What are the key properties of N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 562.45 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111588798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).