4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

C26H32N2O5 — CID 20957841

IUPAC4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2c(C)c(CNCCc3ccc(OC)cc3OC)c(C(=O)O)c2C)c1
InChIInChI=1S/C26H32N2O5/c1-17-23(15-27-12-11-20-9-10-22(32-4)14-24(20)33-5)25(26(29)30)18(2)28(17)16-19-7-6-8-21(13-19)31-3/h6-10,13-14,27H,11-12,15-16H2,1-5H3,(H,29,30)
InChIKeyDGCGKWHFHHYBFH-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.21
Rot. Bonds11

About 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957841) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957841
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2c(C)c(CNCCc3ccc(OC)cc3OC)c(C(=O)O)c2C)c1
InChIInChI=1S/C26H32N2O5/c1-17-23(15-27-12-11-20-9-10-22(32-4)14-24(20)33-5)25(26(29)30)18(2)28(17)16-19-7-6-8-21(13-19)31-3/h6-10,13-14,27H,11-12,15-16H2,1-5H3,(H,29,30)
InChIKeyDGCGKWHFHHYBFH-UHFFFAOYSA-N
XLogP4.21
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20957825
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891814
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958024
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957782
4-[(cyclooctylamino)methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891798
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891621
4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957689
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891552

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957841) is 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1cccc(Cn2c(C)c(CNCCc3ccc(OC)cc3OC)c(C(=O)O)c2C)c1.
What is the InChIKey of 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is DGCGKWHFHHYBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17-23(15-27-12-11-20-9-10-22(32-4)14-24(20)33-5)25(26(29)30)18(2)28(17)16-19-7-6-8-21(13-19)31-3/h6-10,13-14,27H,11-12,15-16H2,1-5H3,(H,29,30).
What are the key properties of 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 452.55 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).