methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate

C18H23N3O5 — CID 168563813

IUPACmethyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(NC(=O)C(C)C)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C18H23N3O5/c1-11(2)16(23)20-13-6-4-12(5-7-13)19-15-14(18(25)26-3)10-21(8-9-22)17(15)24/h4-7,11,19,22H,8-10H2,1-3H3,(H,20,23)
InChIKeyWEJRLQVUHVTABZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.95
Rot. Bonds7

About methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563813) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563813
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(NC(=O)C(C)C)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C18H23N3O5/c1-11(2)16(23)20-13-6-4-12(5-7-13)19-15-14(18(25)26-3)10-21(8-9-22)17(15)24/h4-7,11,19,22H,8-10H2,1-3H3,(H,20,23)
InChIKeyWEJRLQVUHVTABZ-UHFFFAOYSA-N
XLogP0.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-4-[4-(2-hydroxyethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563550
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168563884

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168563813) is methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(NC(=O)C(C)C)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is WEJRLQVUHVTABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-11(2)16(23)20-13-6-4-12(5-7-13)19-15-14(18(25)26-3)10-21(8-9-22)17(15)24/h4-7,11,19,22H,8-10H2,1-3H3,(H,20,23).
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).