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

C24H28N2O3 — CID 20958013

IUPAC4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
SMILESCCOc1ccccc1CNCc1c(C(=O)O)c(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H28N2O3/c1-5-29-22-9-7-6-8-19(22)14-25-15-21-17(3)26(18(4)23(21)24(27)28)20-12-10-16(2)11-13-20/h6-13,25H,5,14-15H2,1-4H3,(H,27,28)
InChIKeyAJRXRFOQDISSTA-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.79
Rot. Bonds8

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

4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid (PubChem CID 20958013) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
PubChem CID20958013
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
SMILESCCOc1ccccc1CNCc1c(C(=O)O)c(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C24H28N2O3/c1-5-29-22-9-7-6-8-19(22)14-25-15-21-17(3)26(18(4)23(21)24(27)28)20-12-10-16(2)11-13-20/h6-13,25H,5,14-15H2,1-4H3,(H,27,28)
InChIKeyAJRXRFOQDISSTA-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891661
3-[[(2-ethoxyphenyl)methylamino]methyl]-6-methyl-1H-indole-2-carboxylic acid
CID 53208773
N-[(2-ethoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 6462036
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
CID 20958024
1-(4-chlorophenyl)-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957930
N-[(2-ethoxyphenyl)methyl]-1-(3-methylphenyl)methanamine
CID 28663714
2-ethoxy-N-[(2-ethoxyphenyl)methyl]-4-methylaniline
CID 60935397
2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095874
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328645
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1080800
2-[(2-ethoxyphenyl)methylamino]-N-(2-methylpropyl)acetamide
CID 112690620
N-[(2-ethoxyphenyl)methyl]-1-[2-(methoxymethyl)phenyl]methanamine
CID 60744247

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid (CID 20958013) is 4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid is CCOc1ccccc1CNCc1c(C(=O)O)c(C)n(-c2ccc(C)cc2)c1C.
What is the InChIKey of 4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
The InChIKey is AJRXRFOQDISSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-5-29-22-9-7-6-8-19(22)14-25-15-21-17(3)26(18(4)23(21)24(27)28)20-12-10-16(2)11-13-20/h6-13,25H,5,14-15H2,1-4H3,(H,27,28).
What are the key properties of 4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid?
4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 20958013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).