[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C24H25N3O4 — CID 40728292

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C24H25N3O4/c1-4-25-23(29)18-9-8-10-19(14-18)26-22(28)15-31-24(30)21-13-16(2)27(17(21)3)20-11-6-5-7-12-20/h5-14H,4,15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyYHHPGLBANWHQNO-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.64
Rot. Bonds7

About [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 40728292) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID40728292
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C24H25N3O4/c1-4-25-23(29)18-9-8-10-19(14-18)26-22(28)15-31-24(30)21-13-16(2)27(17(21)3)20-11-6-5-7-12-20/h5-14H,4,15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyYHHPGLBANWHQNO-UHFFFAOYSA-N
XLogP3.64
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] benzoate
CID 17393277
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 9229077
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23965523
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-benzylbenzoate
CID 40717948
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886696
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729283

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 40728292) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is CCNC(=O)c1cccc(NC(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is YHHPGLBANWHQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-25-23(29)18-9-8-10-19(14-18)26-22(28)15-31-24(30)21-13-16(2)27(17(21)3)20-11-6-5-7-12-20/h5-14H,4,15H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 40728292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).