N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C23H29IN4O2S — CID 111581539

About N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111581539) has the molecular formula C23H29IN4O2S and a molecular weight of 552.48 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111581539
• Molecular Formula: C23H29IN4O2S
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.11
• IUPAC Name: N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCC(C)(C)c1cccs1.I
• InChI: InChI=1S/C23H28N4O2S.HI/c1-4-24-22(26-16-23(2,3)20-11-7-13-30-20)25-15-17-8-5-9-18(14-17)27-21(28)19-10-6-12-29-19;/h5-14H,4,15-16H2,1-3H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: CPRMDQSJOQLSCF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 78.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	5.24
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-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111581539) is N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCC(C)(C)c1cccs1.I.

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

The InChIKey is CPRMDQSJOQLSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S.HI/c1-4-24-22(26-16-23(2,3)20-11-7-13-30-20)25-15-17-8-5-9-18(14-17)27-21(28)19-10-6-12-29-19;/h5-14H,4,15-16H2,1-3H3,(H,27,28)(H2,24,25,26);1H.

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

N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 552.48 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111581539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).