1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid

C28H36N2O5 — CID 20891552

About 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20891552) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
• PubChem CID: 20891552
• Molecular Formula: C28H36N2O5
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.26
• IUPAC Name: 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(CCNCc2c(C(=O)O)c(C)n(Cc3cc(C)ccc3C)c2C)c(OC)c1OC
• InChI: InChI=1S/C28H36N2O5/c1-17-8-9-18(2)22(14-17)16-30-19(3)23(25(20(30)4)28(31)32)15-29-13-12-21-10-11-24(33-5)27(35-7)26(21)34-6/h8-11,14,29H,12-13,15-16H2,1-7H3,(H,31,32)
• InChIKey: MUSNASBHHZFVAQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid (CID 20891552) is 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid is COc1ccc(CCNCc2c(C(=O)O)c(C)n(Cc3cc(C)ccc3C)c2C)c(OC)c1OC.

What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid?

The InChIKey is MUSNASBHHZFVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-17-8-9-18(2)22(14-17)16-30-19(3)23(25(20(30)4)28(31)32)15-29-13-12-21-10-11-24(33-5)27(35-7)26(21)34-6/h8-11,14,29H,12-13,15-16H2,1-7H3,(H,31,32).

What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid?

1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 480.61 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).