Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate

C₂₂H₂₁N₃O₃ — CID 123925773

About Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate

Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate (PubChem CID 123925773) has the molecular formula C₂₂H₂₁N₃O₃ and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate.

Molecular Properties

• Compound Name: Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate
• PubChem CID: 123925773
• Molecular Formula: C₂₂H₂₁N₃O₃
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.16
• IUPAC Name: methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate
• SMILES: COC(=O)c1cc(-c2ccc(-c3ccccc3C=O)cc2)cc(N)c1N(C)N
• InChI: InChI=1S/C22H21N3O3/c1-25(24)21-19(22(27)28-2)11-17(12-20(21)23)14-7-9-15(10-8-14)18-6-4-3-5-16(18)13-26/h3-13H,23-24H2,1-2H3
• InChIKey: XQWVWDJJNKSUPF-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 98.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate?

The IUPAC name of Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate (CID 123925773) is methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate.

What is the SMILES notation for Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate?

The canonical SMILES for Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate is COC(=O)c1cc(-c2ccc(-c3ccccc3C=O)cc2)cc(N)c1N(C)N.

What is the InChIKey of Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate?

The InChIKey is XQWVWDJJNKSUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-25(24)21-19(22(27)28-2)11-17(12-20(21)23)14-7-9-15(10-8-14)18-6-4-3-5-16(18)13-26/h3-13H,23-24H2,1-2H3.

What are the key properties of Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate?

Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-amino-2-[amino(methyl)amino]-5-[4-(2-formylphenyl)phenyl]benzoate is sourced from PubChem (CID 123925773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123925773 — identifiers, structure, computed properties (public domain)

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