2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid

C26H32N2O2 — CID 20891713

About 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid

2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891713) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
• PubChem CID: 20891713
• Molecular Formula: C26H32N2O2
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.25
• IUPAC Name: 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
• SMILES: Cc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3c(C)cc(C)cc3C)c2C)c1
• InChI: InChI=1S/C26H32N2O2/c1-16-8-7-9-22(12-16)13-27-14-23-20(5)28(21(6)25(23)26(29)30)15-24-18(3)10-17(2)11-19(24)4/h7-12,27H,13-15H2,1-6H3,(H,29,30)
• InChIKey: WNTZJASFRPSDDF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20891713) is 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid is Cc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3c(C)cc(C)cc3C)c2C)c1.

What is the InChIKey of 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid?

The InChIKey is WNTZJASFRPSDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-16-8-7-9-22(12-16)13-27-14-23-20(5)28(21(6)25(23)26(29)30)15-24-18(3)10-17(2)11-19(24)4/h7-12,27H,13-15H2,1-6H3,(H,29,30).

What are the key properties of 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid?

2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 404.55 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).