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

C22H22BrClN2O2 — CID 20957708

IUPAC4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2cccc(Br)c2)c(C(=O)O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H22BrClN2O2/c1-14-20(12-25-11-16-5-3-7-18(23)9-16)21(22(27)28)15(2)26(14)13-17-6-4-8-19(24)10-17/h3-10,25H,11-13H2,1-2H3,(H,27,28)
InChIKeyIGTUDBHANNTGLH-UHFFFAOYSA-N
MW461.79 g/mol
LogP5.56
Rot. Bonds7

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

4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957708) has the molecular formula C22H22BrClN2O2 and a molecular weight of 461.79 g/mol. Its IUPAC name is 4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957708
Molecular FormulaC22H22BrClN2O2
Molecular Weight461.79 g/mol
Exact Mass460.06
IUPAC Name4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2cccc(Br)c2)c(C(=O)O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C22H22BrClN2O2/c1-14-20(12-25-11-16-5-3-7-18(23)9-16)21(22(27)28)15(2)26(14)13-17-6-4-8-19(24)10-17/h3-10,25H,11-13H2,1-2H3,(H,27,28)
InChIKeyIGTUDBHANNTGLH-UHFFFAOYSA-N
XLogP5.56
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.79
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20887958
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
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
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
CID 20957707
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
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891713
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957708) is 4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1c(CNCc2cccc(Br)c2)c(C(=O)O)c(C)n1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is IGTUDBHANNTGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2/c1-14-20(12-25-11-16-5-3-7-18(23)9-16)21(22(27)28)15(2)26(14)13-17-6-4-8-19(24)10-17/h3-10,25H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 461.79 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).