methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C20H28N2O5 — CID 168563491

IUPACmethyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCOc1cccc(NC2=C(C(=O)OC)CN(CCO)C2=O)c1
InChIInChI=1S/C20H28N2O5/c1-3-4-5-6-12-27-16-9-7-8-15(13-16)21-18-17(20(25)26-2)14-22(10-11-23)19(18)24/h7-9,13,21,23H,3-6,10-12,14H2,1-2H3
InChIKeyUHBQIZQICZNRQM-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.32
Rot. Bonds11

About methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563491) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563491
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Namemethyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCOc1cccc(NC2=C(C(=O)OC)CN(CCO)C2=O)c1
InChIInChI=1S/C20H28N2O5/c1-3-4-5-6-12-27-16-9-7-8-15(13-16)21-18-17(20(25)26-2)14-22(10-11-23)19(18)24/h7-9,13,21,23H,3-6,10-12,14H2,1-2H3
InChIKeyUHBQIZQICZNRQM-UHFFFAOYSA-N
XLogP2.32
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561654
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168565201
methyl 4-[3-[(2-fluorophenyl)methoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564606
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate
CID 168564747
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
CID 168563127
methyl 1-(2-hydroxyethyl)-4-[3-(3-methoxy-3-oxopropyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561848
methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562747
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562430
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561727

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563491) is methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCCCCCOc1cccc(NC2=C(C(=O)OC)CN(CCO)C2=O)c1.
What is the InChIKey of methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is UHBQIZQICZNRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-3-4-5-6-12-27-16-9-7-8-15(13-16)21-18-17(20(25)26-2)14-22(10-11-23)19(18)24/h7-9,13,21,23H,3-6,10-12,14H2,1-2H3.
What are the key properties of methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).