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

C24H28N2O3 — CID 20958005

IUPAC4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
SMILESCOc1ccccc1CCNCc1c(C(=O)O)c(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H28N2O3/c1-16-9-11-20(12-10-16)26-17(2)21(23(18(26)3)24(27)28)15-25-14-13-19-7-5-6-8-22(19)29-4/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyGEXXVZOPSUZMKW-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.44
Rot. Bonds8

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

4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid (PubChem CID 20958005) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
PubChem CID20958005
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
SMILESCOc1ccccc1CCNCc1c(C(=O)O)c(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H28N2O3/c1-16-9-11-20(12-10-16)26-17(2)21(23(18(26)3)24(27)28)15-25-14-13-19-7-5-6-8-22(19)29-4/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyGEXXVZOPSUZMKW-UHFFFAOYSA-N
XLogP4.44
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958024
4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958013
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 110654735
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891621
N-[2-(2-methoxyphenyl)ethyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109019924
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106261805
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891552
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 44995797
2-amino-N-[2-(2-methoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666713

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid (CID 20958005) is 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid is COc1ccccc1CCNCc1c(C(=O)O)c(C)n(-c2ccc(C)cc2)c1C.
What is the InChIKey of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
The InChIKey is GEXXVZOPSUZMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-9-11-20(12-10-16)26-17(2)21(23(18(26)3)24(27)28)15-25-14-13-19-7-5-6-8-22(19)29-4/h5-12,25H,13-15H2,1-4H3,(H,27,28).
What are the key properties of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 20958005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).