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

C25H30N2O3 — CID 20891535

IUPAC1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cc(C)ccc3C)c2C)cc1
InChIInChI=1S/C25H30N2O3/c1-16-6-7-17(2)21(12-16)15-27-18(3)23(24(19(27)4)25(28)29)14-26-13-20-8-10-22(30-5)11-9-20/h6-12,26H,13-15H2,1-5H3,(H,28,29)
InChIKeyGUCQMYWBUGTKRA-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.77
Rot. Bonds8

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

1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20891535) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20891535
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cc(C)ccc3C)c2C)cc1
InChIInChI=1S/C25H30N2O3/c1-16-6-7-17(2)21(12-16)15-27-18(3)23(24(19(27)4)25(28)29)14-26-13-20-8-10-22(30-5)11-9-20/h6-12,26H,13-15H2,1-5H3,(H,28,29)
InChIKeyGUCQMYWBUGTKRA-UHFFFAOYSA-N
XLogP4.77
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957746
1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957898
1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957730
4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891618
4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891529
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
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-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20891535) is 1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cc(C)ccc3C)c2C)cc1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is GUCQMYWBUGTKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-16-6-7-17(2)21(12-16)15-27-18(3)23(24(19(27)4)25(28)29)14-26-13-20-8-10-22(30-5)11-9-20/h6-12,26H,13-15H2,1-5H3,(H,28,29).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20891535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).