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

C22H23BrN2O2 — CID 20887958

IUPAC1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2cccc(Br)c2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H23BrN2O2/c1-15-20(13-24-12-18-9-6-10-19(23)11-18)21(22(26)27)16(2)25(15)14-17-7-4-3-5-8-17/h3-11,24H,12-14H2,1-2H3,(H,26,27)
InChIKeyQGEUSMMJKIUMOG-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.90
Rot. Bonds7

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

1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20887958) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20887958
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2cccc(Br)c2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H23BrN2O2/c1-15-20(13-24-12-18-9-6-10-19(23)11-18)21(22(26)27)16(2)25(15)14-17-7-4-3-5-8-17/h3-11,24H,12-14H2,1-2H3,(H,26,27)
InChIKeyQGEUSMMJKIUMOG-UHFFFAOYSA-N
XLogP4.90
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957708
4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891378
1-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957688
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957630
4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891633
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957782
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891726
4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957689

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20887958) is 1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1c(CNCc2cccc(Br)c2)c(C(=O)O)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is QGEUSMMJKIUMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-15-20(13-24-12-18-9-6-10-19(23)11-18)21(22(26)27)16(2)25(15)14-17-7-4-3-5-8-17/h3-11,24H,12-14H2,1-2H3,(H,26,27).
What are the key properties of 1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 427.34 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20887958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).