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

C23H25ClN2O3 — CID 20957782

IUPAC1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3ccccc3Cl)c2C)c1
InChIInChI=1S/C23H25ClN2O3/c1-15-20(13-25-12-17-7-6-9-19(11-17)29-3)22(23(27)28)16(2)26(15)14-18-8-4-5-10-21(18)24/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyBYRGMORLHUTLIW-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.80
Rot. Bonds8

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

1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957782) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957782
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3ccccc3Cl)c2C)c1
InChIInChI=1S/C23H25ClN2O3/c1-15-20(13-25-12-17-7-6-9-19(11-17)29-3)22(23(27)28)16(2)26(15)14-18-8-4-5-10-21(18)24/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyBYRGMORLHUTLIW-UHFFFAOYSA-N
XLogP4.80
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891529
4-[[2-(2,4-dimethoxyphenyl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957841
1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20887958
1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
CID 20957790
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20957825
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891378
1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891535

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957782) is 1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3ccccc3Cl)c2C)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is BYRGMORLHUTLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-15-20(13-25-12-17-7-6-9-19(11-17)29-3)22(23(27)28)16(2)26(15)14-18-8-4-5-10-21(18)24/h4-11,25H,12-14H2,1-3H3,(H,27,28).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 412.92 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).