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

C23H25N3O5 — CID 168561049

IUPACmethyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C)ccc2NC(=O)c2ccccc2C)C(=O)N(CCO)C1
InChIInChI=1S/C23H25N3O5/c1-14-8-9-18(25-21(28)16-7-5-4-6-15(16)2)19(12-14)24-20-17(23(30)31-3)13-26(10-11-27)22(20)29/h4-9,12,24,27H,10-11,13H2,1-3H3,(H,25,28)
InChIKeyLTDMGUVYZJHWEZ-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.23
Rot. Bonds7

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

methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561049) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561049
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(C)ccc2NC(=O)c2ccccc2C)C(=O)N(CCO)C1
InChIInChI=1S/C23H25N3O5/c1-14-8-9-18(25-21(28)16-7-5-4-6-15(16)2)19(12-14)24-20-17(23(30)31-3)13-26(10-11-27)22(20)29/h4-9,12,24,27H,10-11,13H2,1-3H3,(H,25,28)
InChIKeyLTDMGUVYZJHWEZ-UHFFFAOYSA-N
XLogP2.23
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 4-[2-[(4-anilinophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565289
methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564382
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428
methyl 1-(2-hydroxyethyl)-4-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561117
methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-(tetrazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564302
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168561049) is methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(C)ccc2NC(=O)c2ccccc2C)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is LTDMGUVYZJHWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14-8-9-18(25-21(28)16-7-5-4-6-15(16)2)19(12-14)24-20-17(23(30)31-3)13-26(10-11-27)22(20)29/h4-9,12,24,27H,10-11,13H2,1-3H3,(H,25,28).
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.23, 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-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).