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

C25H30N2O4 — CID 20958024

IUPAC4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
SMILESCOc1ccc(CCNCc2c(C(=O)O)c(C)n(-c3ccc(C)cc3)c2C)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-16-6-9-20(10-7-16)27-17(2)22(24(18(27)3)25(28)29)15-26-13-12-19-8-11-21(30-4)14-23(19)31-5/h6-11,14,26H,12-13,15H2,1-5H3,(H,28,29)
InChIKeyXTIOAAFEIDJEFZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.45
Rot. Bonds9

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

4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid (PubChem CID 20958024) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
PubChem CID20958024
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
SMILESCOc1ccc(CCNCc2c(C(=O)O)c(C)n(-c3ccc(C)cc3)c2C)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-16-6-9-20(10-7-16)27-17(2)22(24(18(27)3)25(28)29)15-26-13-12-19-8-11-21(30-4)14-23(19)31-5/h6-11,14,26H,12-13,15H2,1-5H3,(H,28,29)
InChIKeyXTIOAAFEIDJEFZ-UHFFFAOYSA-N
XLogP4.45
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958005
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20958002
1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891552
2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
CID 155211996
1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891535
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891412
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
2-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 9428047
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
2,5-dimethyl-1-phenyl-4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20958070

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid (CID 20958024) is 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid is COc1ccc(CCNCc2c(C(=O)O)c(C)n(-c3ccc(C)cc3)c2C)c(OC)c1.
What is the InChIKey of 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
The InChIKey is XTIOAAFEIDJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16-6-9-20(10-7-16)27-17(2)22(24(18(27)3)25(28)29)15-26-13-12-19-8-11-21(30-4)14-23(19)31-5/h6-11,14,26H,12-13,15H2,1-5H3,(H,28,29).
What are the key properties of 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 20958024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).