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

C22H24N2O2 — CID 20958059

IUPAC2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNCCc2ccccc2)c(C(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-16-20(15-23-14-13-18-9-5-3-6-10-18)21(22(25)26)17(2)24(16)19-11-7-4-8-12-19/h3-12,23H,13-15H2,1-2H3,(H,25,26)
InChIKeyPRPNEKPFNNNJHG-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.12
Rot. Bonds7

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

2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid (PubChem CID 20958059) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid
PubChem CID20958059
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNCCc2ccccc2)c(C(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-16-20(15-23-14-13-18-9-5-3-6-10-18)21(22(25)26)17(2)24(16)19-11-7-4-8-12-19/h3-12,23H,13-15H2,1-2H3,(H,25,26)
InChIKeyPRPNEKPFNNNJHG-UHFFFAOYSA-N
XLogP4.12
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid (CID 20958059) is 2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid is Cc1c(CNCCc2ccccc2)c(C(=O)O)c(C)n1-c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid?
The InChIKey is PRPNEKPFNNNJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16-20(15-23-14-13-18-9-5-3-6-10-18)21(22(25)26)17(2)24(16)19-11-7-4-8-12-19/h3-12,23H,13-15H2,1-2H3,(H,25,26).
What are the key properties of 2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 4.12, 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-phenyl-4-[(2-phenylethylamino)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20958059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).