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

C26H32N2O4 — CID 20957746

IUPAC4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cc(C)ccc3C)c2C)cc1OC
InChIInChI=1S/C26H32N2O4/c1-16-7-8-17(2)21(11-16)15-28-18(3)22(25(19(28)4)26(29)30)14-27-13-20-9-10-23(31-5)24(12-20)32-6/h7-12,27H,13-15H2,1-6H3,(H,29,30)
InChIKeySJMGQRVKOYGICH-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.78
Rot. Bonds9

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

4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957746) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957746
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cc(C)ccc3C)c2C)cc1OC
InChIInChI=1S/C26H32N2O4/c1-16-7-8-17(2)21(11-16)15-28-18(3)22(25(19(28)4)26(29)30)14-27-13-20-9-10-23(31-5)24(12-20)32-6/h7-12,27H,13-15H2,1-6H3,(H,29,30)
InChIKeySJMGQRVKOYGICH-UHFFFAOYSA-N
XLogP4.78
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891535
1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891552
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891621
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891713
2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20958002
1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
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-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957746) is 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cc(C)ccc3C)c2C)cc1OC.
What is the InChIKey of 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is SJMGQRVKOYGICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-16-7-8-17(2)21(11-16)15-28-18(3)22(25(19(28)4)26(29)30)14-27-13-20-9-10-23(31-5)24(12-20)32-6/h7-12,27H,13-15H2,1-6H3,(H,29,30).
What are the key properties of 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).