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

C24H28N2O3 — CID 20891403

IUPAC4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3ccc(C)cc3)c2C)c1
InChIInChI=1S/C24H28N2O3/c1-16-8-10-19(11-9-16)15-26-17(2)22(23(18(26)3)24(27)28)14-25-13-20-6-5-7-21(12-20)29-4/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyVNYDCOUZUIQZOW-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.46
Rot. Bonds8

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

4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891403) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID20891403
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3ccc(C)cc3)c2C)c1
InChIInChI=1S/C24H28N2O3/c1-16-8-10-19(11-9-16)15-26-17(2)22(23(18(26)3)24(27)28)14-25-13-20-6-5-7-21(12-20)29-4/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyVNYDCOUZUIQZOW-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957782
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20887958
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891378
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891535
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957898
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20957825
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891814

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20891403) is 4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid is COc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3ccc(C)cc3)c2C)c1.
What is the InChIKey of 4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is VNYDCOUZUIQZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-8-10-19(11-9-16)15-26-17(2)22(23(18(26)3)24(27)28)14-25-13-20-6-5-7-21(12-20)29-4/h5-12,25H,13-15H2,1-4H3,(H,27,28).
What are the key properties of 4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).