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

C23H25ClN2O2 — CID 20891378

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

4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891378) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
• PubChem CID: 20891378
• Molecular Formula: C23H25ClN2O2
• Molecular Weight: 396.92 g/mol
• Exact Mass: 396.16
• IUPAC Name: 4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
• SMILES: Cc1cccc(Cn2c(C)c(CNCc3cccc(Cl)c3)c(C(=O)O)c2C)c1
• InChI: InChI=1S/C23H25ClN2O2/c1-15-6-4-8-19(10-15)14-26-16(2)21(22(17(26)3)23(27)28)13-25-12-18-7-5-9-20(24)11-18/h4-11,25H,12-14H2,1-3H3,(H,27,28)
• InChIKey: NAEQZONMSYIQKQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 54.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.92
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20891378) is 4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid is Cc1cccc(Cn2c(C)c(CNCc3cccc(Cl)c3)c(C(=O)O)c2C)c1.

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

The InChIKey is NAEQZONMSYIQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-15-6-4-8-19(10-15)14-26-16(2)21(22(17(26)3)23(27)28)13-25-12-18-7-5-9-20(24)11-18/h4-11,25H,12-14H2,1-3H3,(H,27,28).

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

4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 396.92 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).