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

C23H25BrN2O3 — CID 20957913

IUPAC4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNCc3ccccc3Br)c(C(=O)O)c2C)cc1
InChIInChI=1S/C23H25BrN2O3/c1-15-20(13-25-12-18-6-4-5-7-21(18)24)22(23(27)28)16(2)26(15)14-17-8-10-19(29-3)11-9-17/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyKFGKLNVRCJCGNA-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.91
Rot. Bonds8

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

4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957913) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is 4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957913
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNCc3ccccc3Br)c(C(=O)O)c2C)cc1
InChIInChI=1S/C23H25BrN2O3/c1-15-20(13-25-12-18-6-4-5-7-21(18)24)22(23(27)28)16(2)26(15)14-17-8-10-19(29-3)11-9-17/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyKFGKLNVRCJCGNA-UHFFFAOYSA-N
XLogP4.91
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
4-[(furan-2-ylmethylamino)methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957858
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957898
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
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
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid
CID 20957897
4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891618
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20887958

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957913) is 4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1ccc(Cn2c(C)c(CNCc3ccccc3Br)c(C(=O)O)c2C)cc1.
What is the InChIKey of 4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is KFGKLNVRCJCGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-15-20(13-25-12-18-6-4-5-7-21(18)24)22(23(27)28)16(2)26(15)14-17-8-10-19(29-3)11-9-17/h4-11,25H,12-14H2,1-3H3,(H,27,28).
What are the key properties of 4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 457.37 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).