N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C23H29IN4O2 — CID 111603210

About N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111603210) has the molecular formula C23H29IN4O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111603210
• Molecular Formula: C23H29IN4O2
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.13
• IUPAC Name: N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCNC(=O)c1cccc(C/N=C(\NCC)NCc2oc3ccccc3c2C)c1.I
• InChI: InChI=1S/C23H28N4O2.HI/c1-4-24-22(28)18-10-8-9-17(13-18)14-26-23(25-5-2)27-15-21-16(3)19-11-6-7-12-20(19)29-21;/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H2,25,26,27);1H
• InChIKey: QERUIPVPTPAQPP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 78.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	4.36
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-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111603210) is N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)NCc2oc3ccccc3c2C)c1.I.

What is the InChIKey of N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is QERUIPVPTPAQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.HI/c1-4-24-22(28)18-10-8-9-17(13-18)14-26-23(25-5-2)27-15-21-16(3)19-11-6-7-12-20(19)29-21;/h6-13H,4-5,14-15H2,1-3H3,(H,24,28)(H2,25,26,27);1H.

What are the key properties of N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111603210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).