3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

C23H35IN4O3 — CID 111401996

About 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111401996) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
• PubChem CID: 111401996
• Molecular Formula: C23H35IN4O3
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.18
• IUPAC Name: 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCCCOCC(C)C.I
• InChI: InChI=1S/C23H34N4O3.HI/c1-4-24-23(25-11-7-12-29-17-18(2)3)27-15-19-8-5-9-20(14-19)22(28)26-16-21-10-6-13-30-21;/h5-6,8-10,13-14,18H,4,7,11-12,15-17H2,1-3H3,(H,26,28)(H2,24,25,27);1H
• InChIKey: QYGYYFRJHIFDAL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?

The IUPAC name of 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (CID 111401996) is 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.

What is the SMILES notation for 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?

The canonical SMILES for 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCCCOCC(C)C.I.

What is the InChIKey of 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?

The InChIKey is QYGYYFRJHIFDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-4-24-23(25-11-7-12-29-17-18(2)3)27-15-19-8-5-9-20(14-19)22(28)26-16-21-10-6-13-30-21;/h5-6,8-10,13-14,18H,4,7,11-12,15-17H2,1-3H3,(H,26,28)(H2,24,25,27);1H.

What are the key properties of 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?

3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111401996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).