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

C25H30N2O2 — CID 20891633

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

4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891633) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
• PubChem CID: 20891633
• Molecular Formula: C25H30N2O2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.23
• IUPAC Name: 4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
• SMILES: CCc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(C)c3)c2C)cc1
• InChI: InChI=1S/C25H30N2O2/c1-5-20-9-11-21(12-10-20)14-26-15-23-18(3)27(19(4)24(23)25(28)29)16-22-8-6-7-17(2)13-22/h6-13,26H,5,14-16H2,1-4H3,(H,28,29)
• InChIKey: UPAJNOMQRQPKSI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 54.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20891633) is 4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid is CCc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(C)c3)c2C)cc1.

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

The InChIKey is UPAJNOMQRQPKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-20-9-11-21(12-10-20)14-26-15-23-18(3)27(19(4)24(23)25(28)29)16-22-8-6-7-17(2)13-22/h6-13,26H,5,14-16H2,1-4H3,(H,28,29).

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

4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 390.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).