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

C21H29IN4O2S — CID 111349393

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

N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111349393) has the molecular formula C21H29IN4O2S and a molecular weight of 528.46 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111349393
• Molecular Formula: C21H29IN4O2S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.11
• IUPAC Name: N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCc1cccs1.I
• InChI: InChI=1S/C21H28N4O2S.HI/c1-2-22-21(23-11-10-18-8-5-13-28-18)24-15-16-6-3-7-17(14-16)25-20(26)19-9-4-12-27-19;/h3,5-8,13-14,19H,2,4,9-12,15H2,1H3,(H,25,26)(H2,22,23,24);1H
• InChIKey: XWJAAKHWKJGGMF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	3.78
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-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111349393) is N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCc1cccs1.I.

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

The InChIKey is XWJAAKHWKJGGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.HI/c1-2-22-21(23-11-10-18-8-5-13-28-18)24-15-16-6-3-7-17(14-16)25-20(26)19-9-4-12-27-19;/h3,5-8,13-14,19H,2,4,9-12,15H2,1H3,(H,25,26)(H2,22,23,24);1H.

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

N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 3.78, 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-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111349393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).