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

C26H32N2O3 — CID 20891412

IUPAC4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCOc1ccc(CCNCc2c(C(=O)O)c(C)n(Cc3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C26H32N2O3/c1-5-31-23-12-10-21(11-13-23)14-15-27-16-24-19(3)28(20(4)25(24)26(29)30)17-22-8-6-18(2)7-9-22/h6-13,27H,5,14-17H2,1-4H3,(H,29,30)
InChIKeyNYKXVDSRRDPXFA-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.89
Rot. Bonds10

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

4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891412) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID20891412
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCCOc1ccc(CCNCc2c(C(=O)O)c(C)n(Cc3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C26H32N2O3/c1-5-31-23-12-10-21(11-13-23)14-15-27-16-24-19(3)28(20(4)25(24)26(29)30)17-22-8-6-18(2)7-9-22/h6-13,27H,5,14-17H2,1-4H3,(H,29,30)
InChIKeyNYKXVDSRRDPXFA-UHFFFAOYSA-N
XLogP4.89
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20891412) is 4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid is CCOc1ccc(CCNCc2c(C(=O)O)c(C)n(Cc3ccc(C)cc3)c2C)cc1.
What is the InChIKey of 4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is NYKXVDSRRDPXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-5-31-23-12-10-21(11-13-23)14-15-27-16-24-19(3)28(20(4)25(24)26(29)30)17-22-8-6-18(2)7-9-22/h6-13,27H,5,14-17H2,1-4H3,(H,29,30).
What are the key properties of 4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid?
4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 420.55 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethoxyphenyl)ethylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).