N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

C₂₁H₃₁IN₄O₂S — CID 111274998

About N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111274998) has the molecular formula C₂₁H₃₁IN₄O₂S and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
• PubChem CID: 111274998
• Molecular Formula: C₂₁H₃₁IN₄O₂S
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.12
• IUPAC Name: N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCNC(=O)c1cccs1)N(C)Cc1ccc(OCC)cc1.I
• InChI: InChI=1S/C21H30N4O2S.HI/c1-4-22-21(24-14-7-13-23-20(26)19-8-6-15-28-19)25(3)16-17-9-11-18(12-10-17)27-5-2;/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3,(H,22,24)(H,23,26);1H
• InChIKey: TVJYFPUNUCCTNA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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 N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111274998) is N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1cccs1)N(C)Cc1ccc(OCC)cc1.I.

What is the InChIKey of N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The InChIKey is TVJYFPUNUCCTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-4-22-21(24-14-7-13-23-20(26)19-8-6-15-28-19)25(3)16-17-9-11-18(12-10-17)27-5-2;/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3,(H,22,24)(H,23,26);1H.

What are the key properties of N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?

N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111274998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111274998 — identifiers, structure, computed properties (public domain)

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