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

C25H30N2O4 — CID 20957551

IUPAC4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1ccc(OC)c(CNCc2c(C(=O)O)c(C)n(Cc3cccc(C)c3)c2C)c1
InChIInChI=1S/C25H30N2O4/c1-16-7-6-8-19(11-16)15-27-17(2)22(24(18(27)3)25(28)29)14-26-13-20-12-21(30-4)9-10-23(20)31-5/h6-12,26H,13-15H2,1-5H3,(H,28,29)
InChIKeyMLFPSGGHWKDEEA-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.47
Rot. Bonds9

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

4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20957551) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID20957551
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1ccc(OC)c(CNCc2c(C(=O)O)c(C)n(Cc3cccc(C)c3)c2C)c1
InChIInChI=1S/C25H30N2O4/c1-16-7-6-8-19(11-16)15-27-17(2)22(24(18(27)3)25(28)29)14-26-13-20-12-21(30-4)9-10-23(20)31-5/h6-12,26H,13-15H2,1-5H3,(H,28,29)
InChIKeyMLFPSGGHWKDEEA-UHFFFAOYSA-N
XLogP4.47
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891633
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957630
4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891378
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891713
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913
1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891535
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-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20957551) is 4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid is COc1ccc(OC)c(CNCc2c(C(=O)O)c(C)n(Cc3cccc(C)c3)c2C)c1.
What is the InChIKey of 4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is MLFPSGGHWKDEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16-7-6-8-19(11-16)15-27-17(2)22(24(18(27)3)25(28)29)14-26-13-20-12-21(30-4)9-10-23(20)31-5/h6-12,26H,13-15H2,1-5H3,(H,28,29).
What are the key properties of 4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid?
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).