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

C24H28N2O2 — CID 20891358

IUPAC2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccccc1Cn1c(C)c(CNC(C)c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C24H28N2O2/c1-16-10-8-9-13-21(16)15-26-18(3)22(23(19(26)4)24(27)28)14-25-17(2)20-11-6-5-7-12-20/h5-13,17,25H,14-15H2,1-4H3,(H,27,28)
InChIKeyIAYAVZGXZHYAMD-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.01
Rot. Bonds7

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

2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891358) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid
PubChem CID20891358
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccccc1Cn1c(C)c(CNC(C)c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C24H28N2O2/c1-16-10-8-9-13-21(16)15-26-18(3)22(23(19(26)4)24(27)28)14-25-17(2)20-11-6-5-7-12-20/h5-13,17,25H,14-15H2,1-4H3,(H,27,28)
InChIKeyIAYAVZGXZHYAMD-UHFFFAOYSA-N
XLogP5.01
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891618
1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
CID 20957790
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(2-thiophen-2-ylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20891373
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891371
2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]pyrrole-3-carboxylic acid
CID 92668563
1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891701
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891621
4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891529
1-[(2-fluorophenyl)methyl]-3-[(1-phenylethylamino)methyl]indole-2-carboxylic acid
CID 53207287
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid (CID 20891358) is 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid is Cc1ccccc1Cn1c(C)c(CNC(C)c2ccccc2)c(C(=O)O)c1C.
What is the InChIKey of 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid?
The InChIKey is IAYAVZGXZHYAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-16-10-8-9-13-21(16)15-26-18(3)22(23(19(26)4)24(27)28)14-25-17(2)20-11-6-5-7-12-20/h5-13,17,25H,14-15H2,1-4H3,(H,27,28).
What are the key properties of 2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 5.01, 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-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).