4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid

C22H23ClN2O2 — CID 20958034

IUPAC4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid
SMILESCc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H23ClN2O2/c1-15-20(14-24-13-12-17-8-10-18(23)11-9-17)21(22(26)27)16(2)25(15)19-6-4-3-5-7-19/h3-11,24H,12-14H2,1-2H3,(H,26,27)
InChIKeyFQACPAJRHJWATM-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.78
Rot. Bonds7

About 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid

4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid (PubChem CID 20958034) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid
PubChem CID20958034
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid
SMILESCc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H23ClN2O2/c1-15-20(14-24-13-12-17-8-10-18(23)11-9-17)21(22(26)27)16(2)25(15)19-6-4-3-5-7-19/h3-11,24H,12-14H2,1-2H3,(H,26,27)
InChIKeyFQACPAJRHJWATM-UHFFFAOYSA-N
XLogP4.78
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid (CID 20958034) is 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid is Cc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1-c1ccccc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid?
The InChIKey is FQACPAJRHJWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-15-20(14-24-13-12-17-8-10-18(23)11-9-17)21(22(26)27)16(2)25(15)19-6-4-3-5-7-19/h3-11,24H,12-14H2,1-2H3,(H,26,27).
What are the key properties of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid?
4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid has a molecular weight of 382.89 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20958034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).