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

C24H28N2O2 — CID 20891381

IUPAC2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C24H28N2O2/c1-16-8-10-20(11-9-16)13-25-14-22-18(3)26(19(4)23(22)24(27)28)15-21-7-5-6-17(2)12-21/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyWYVDMFPOPRUMRT-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.76
Rot. Bonds7

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

2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20891381) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20891381
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(C)c3)c2C)cc1
InChIInChI=1S/C24H28N2O2/c1-16-8-10-20(11-9-16)13-25-14-22-18(3)26(19(4)23(22)24(27)28)15-21-7-5-6-17(2)12-21/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyWYVDMFPOPRUMRT-UHFFFAOYSA-N
XLogP4.76
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891633
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957630
4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891378
2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891713
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-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957562
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
CID 20957554
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
4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957708

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20891381) is 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is Cc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(C)c3)c2C)cc1.
What is the InChIKey of 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is WYVDMFPOPRUMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-16-8-10-20(11-9-16)13-25-14-22-18(3)26(19(4)23(22)24(27)28)15-21-7-5-6-17(2)12-21/h5-12,25H,13-15H2,1-4H3,(H,27,28).
What are the key properties of 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).