4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid

C₂₈H₃₄N₂O₃ — CID 142756043

About 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid

4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid (PubChem CID 142756043) has the molecular formula C₂₈H₃₄N₂O₃ and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
• PubChem CID: 142756043
• Molecular Formula: C₂₈H₃₄N₂O₃
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.26
• IUPAC Name: 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
• SMILES: Cc1ccc(-c2c(COc3ccc(C(=O)O)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1
• InChI: InChI=1S/C28H34N2O3/c1-16(2)13-25-23(14-29)27(21-9-7-17(3)8-10-21)24(20(6)30-25)15-33-26-12-11-22(28(31)32)18(4)19(26)5/h7-12,16H,13-15,29H2,1-6H3,(H,31,32)
• InChIKey: CZKPAGLCSZXWKT-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid?

The IUPAC name of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid (CID 142756043) is 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid.

What is the SMILES notation for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid?

The canonical SMILES for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid is Cc1ccc(-c2c(COc3ccc(C(=O)O)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1.

What is the InChIKey of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid?

The InChIKey is CZKPAGLCSZXWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-16(2)13-25-23(14-29)27(21-9-7-17(3)8-10-21)24(20(6)30-25)15-33-26-12-11-22(28(31)32)18(4)19(26)5/h7-12,16H,13-15,29H2,1-6H3,(H,31,32).

What are the key properties of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid?

4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid has a molecular weight of 446.59 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 142756043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142756043 — identifiers, structure, computed properties (public domain)

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