Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid

C₂₆H₃₀N₂O₆ — CID 158418727

About Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid

Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid (PubChem CID 158418727) has the molecular formula C₂₆H₃₀N₂O₆ and a molecular weight of 466.53 g/mol. Its IUPAC name is benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid.

Molecular Properties

• Compound Name: Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid
• PubChem CID: 158418727
• Molecular Formula: C₂₆H₃₀N₂O₆
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.21
• IUPAC Name: benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid
• SMILES: CNc1ccc(C(=O)O)cc1.COC(OC)N(C)c1ccc(C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C18H21NO4.C8H9NO2/c1-19(18(21-2)22-3)16-11-9-15(10-12-16)17(20)23-13-14-7-5-4-6-8-14;1-9-7-4-2-6(3-5-7)8(10)11/h4-12,18H,13H2,1-3H3;2-5,9H,1H3,(H,10,11)
• InChIKey: HAFMXAXXBQKQTH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid?

The IUPAC name of Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid (CID 158418727) is benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid.

What is the SMILES notation for Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid?

The canonical SMILES for Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid is CNc1ccc(C(=O)O)cc1.COC(OC)N(C)c1ccc(C(=O)OCc2ccccc2)cc1.

What is the InChIKey of Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid?

The InChIKey is HAFMXAXXBQKQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4.C8H9NO2/c1-19(18(21-2)22-3)16-11-9-15(10-12-16)17(20)23-13-14-7-5-4-6-8-14;1-9-7-4-2-6(3-5-7)8(10)11/h4-12,18H,13H2,1-3H3;2-5,9H,1H3,(H,10,11).

What are the key properties of Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid?

Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid has a molecular weight of 466.53 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 4-[dimethoxymethyl(methyl)amino]benzoate;4-(methylamino)benzoic acid is sourced from PubChem (CID 158418727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158418727 — identifiers, structure, computed properties (public domain)

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