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

C25H30N2O3 — CID 20891618

IUPAC4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccccc3C)c2C)cc1
InChIInChI=1S/C25H30N2O3/c1-5-30-22-12-10-20(11-13-22)14-26-15-23-18(3)27(19(4)24(23)25(28)29)16-21-9-7-6-8-17(21)2/h6-13,26H,5,14-16H2,1-4H3,(H,28,29)
InChIKeyZYEBHJIEIPYVRB-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.85
Rot. Bonds9

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

4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891618) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID20891618
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccccc3C)c2C)cc1
InChIInChI=1S/C25H30N2O3/c1-5-30-22-12-10-20(11-13-22)14-26-15-23-18(3)27(19(4)24(23)25(28)29)16-21-9-7-6-8-17(21)2/h6-13,26H,5,14-16H2,1-4H3,(H,28,29)
InChIKeyZYEBHJIEIPYVRB-UHFFFAOYSA-N
XLogP4.85
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891535
4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891661
4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891412
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891621
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20891358
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461
1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891701
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20891373
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891371
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957782

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20891618) is 4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid is CCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccccc3C)c2C)cc1.
What is the InChIKey of 4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is ZYEBHJIEIPYVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-30-22-12-10-20(11-13-22)14-26-15-23-18(3)27(19(4)24(23)25(28)29)16-21-9-7-6-8-17(21)2/h6-13,26H,5,14-16H2,1-4H3,(H,28,29).
What are the key properties of 4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid?
4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).