N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

C₂₁H₂₉IN₄O₂ — CID 111043011

About N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111043011) has the molecular formula C₂₁H₂₉IN₄O₂ and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
• PubChem CID: 111043011
• Molecular Formula: C₂₁H₂₉IN₄O₂
• Molecular Weight: 496.39 g/mol
• Exact Mass: 496.13
• IUPAC Name: N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
• SMILES: CCC(C)c1ccc(N/C(N)=N/CCNC(=O)c2cccc(OC)c2)cc1.I
• InChI: InChI=1S/C21H28N4O2.HI/c1-4-15(2)16-8-10-18(11-9-16)25-21(22)24-13-12-23-20(26)17-6-5-7-19(14-17)27-3;/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,26)(H3,22,24,25);1H
• InChIKey: RVJWQPOWYUVUBA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 88.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The IUPAC name of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111043011) is N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The canonical SMILES for N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CCNC(=O)c2cccc(OC)c2)cc1.I.

What is the InChIKey of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?

The InChIKey is RVJWQPOWYUVUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-4-15(2)16-8-10-18(11-9-16)25-21(22)24-13-12-23-20(26)17-6-5-7-19(14-17)27-3;/h5-11,14-15H,4,12-13H2,1-3H3,(H,23,26)(H3,22,24,25);1H.

What are the key properties of N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?

N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111043011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111043011 — identifiers, structure, computed properties (public domain)

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