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

C19H25N3O4 — CID 168565133

IUPACmethyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(N3CCCC3)cc2C)C(=O)N(CCO)C1
InChIInChI=1S/C19H25N3O4/c1-13-11-14(21-7-3-4-8-21)5-6-16(13)20-17-15(19(25)26-2)12-22(9-10-23)18(17)24/h5-6,11,20,23H,3-4,7-10,12H2,1-2H3
InChIKeyHBQSECMWCYPCNL-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.27
Rot. Bonds6

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

methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565133) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565133
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(N3CCCC3)cc2C)C(=O)N(CCO)C1
InChIInChI=1S/C19H25N3O4/c1-13-11-14(21-7-3-4-8-21)5-6-16(13)20-17-15(19(25)26-2)12-22(9-10-23)18(17)24/h5-6,11,20,23H,3-4,7-10,12H2,1-2H3
InChIKeyHBQSECMWCYPCNL-UHFFFAOYSA-N
XLogP1.27
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561084
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565234
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561398
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-[5-(cyclopentanecarbonylamino)-2-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565497
methyl 1-(2-hydroxyethyl)-4-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561117
methyl 4-(4-acetyl-2-bromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561472
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564643

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565133) is methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(N3CCCC3)cc2C)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is HBQSECMWCYPCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13-11-14(21-7-3-4-8-21)5-6-16(13)20-17-15(19(25)26-2)12-22(9-10-23)18(17)24/h5-6,11,20,23H,3-4,7-10,12H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).