benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide

C25H26IN3O3 — CID 111600213

About benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide

benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 111600213) has the molecular formula C25H26IN3O3 and a molecular weight of 543.41 g/mol. Its IUPAC name is benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

• Compound Name: benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
• PubChem CID: 111600213
• Molecular Formula: C25H26IN3O3
• Molecular Weight: 543.41 g/mol
• Exact Mass: 543.10
• IUPAC Name: benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
• SMILES: I.N/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)NC1CCOc2ccccc21
• InChI: InChI=1S/C25H25N3O3.HI/c26-25(28-22-13-14-30-23-12-5-4-11-21(22)23)27-16-19-9-6-10-20(15-19)24(29)31-17-18-7-2-1-3-8-18;/h1-12,15,22H,13-14,16-17H2,(H3,26,27,28);1H
• InChIKey: NRBFVKAAXQBTPO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 85.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
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 benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide?

The IUPAC name of benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide (CID 111600213) is benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide.

What is the SMILES notation for benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide?

The canonical SMILES for benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide is I.N/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)NC1CCOc2ccccc21.

What is the InChIKey of benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide?

The InChIKey is NRBFVKAAXQBTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.HI/c26-25(28-22-13-14-30-23-12-5-4-11-21(22)23)27-16-19-9-6-10-20(15-19)24(29)31-17-18-7-2-1-3-8-18;/h1-12,15,22H,13-14,16-17H2,(H3,26,27,28);1H.

What are the key properties of benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide?

benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 543.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111600213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).