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

C23H24Cl2N2O2 — CID 20957689

IUPAC4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H24Cl2N2O2/c1-15-21(13-26-11-10-17-6-8-19(24)9-7-17)22(23(28)29)16(2)27(15)14-18-4-3-5-20(25)12-18/h3-9,12,26H,10-11,13-14H2,1-2H3,(H,28,29)
InChIKeyZDWWJUHDULSOTK-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.49
Rot. Bonds8

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

4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957689) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957689
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Name4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C23H24Cl2N2O2/c1-15-21(13-26-11-10-17-6-8-19(24)9-7-17)22(23(28)29)16(2)27(15)14-18-4-3-5-20(25)12-18/h3-9,12,26H,10-11,13-14H2,1-2H3,(H,28,29)
InChIKeyZDWWJUHDULSOTK-UHFFFAOYSA-N
XLogP5.49
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.49
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 4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957689) is 4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1c(CNCCc2ccc(Cl)cc2)c(C(=O)O)c(C)n1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is ZDWWJUHDULSOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-15-21(13-26-11-10-17-6-8-19(24)9-7-17)22(23(28)29)16(2)27(15)14-18-4-3-5-20(25)12-18/h3-9,12,26H,10-11,13-14H2,1-2H3,(H,28,29).
What are the key properties of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[[2-(4-chlorophenyl)ethylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 431.36 g/mol, XLogP of 5.49, 8 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]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).