ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C21H25N3O4 — CID 51278162

IUPACethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)Nc2ccccc2C(N)=O)c(C)n(CC)c1C
InChIInChI=1S/C21H25N3O4/c1-5-24-13(3)15(19(14(24)4)21(27)28-6-2)11-12-18(25)23-17-10-8-7-9-16(17)20(22)26/h7-12H,5-6H2,1-4H3,(H2,22,26)(H,23,25)/b12-11+
InChIKeyYJVQJTJTYMFKAO-VAWYXSNFSA-N
MW383.45 g/mol
LogP3.05
Rot. Bonds7

About ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 51278162) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID51278162
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)Nc2ccccc2C(N)=O)c(C)n(CC)c1C
InChIInChI=1S/C21H25N3O4/c1-5-24-13(3)15(19(14(24)4)21(27)28-6-2)11-12-18(25)23-17-10-8-7-9-16(17)20(22)26/h7-12H,5-6H2,1-4H3,(H2,22,26)(H,23,25)/b12-11+
InChIKeyYJVQJTJTYMFKAO-VAWYXSNFSA-N
XLogP3.05
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 75402536
ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 55552882
ethyl 1-ethyl-2,5-dimethyl-4-[3-oxo-3-[2-(1H-pyrrole-2-carbonyl)hydrazinyl]prop-1-enyl]pyrrole-3-carboxylate
CID 78829506
ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 56529481
ethyl 4-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 71900707
ethyl 4-[(E)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 75365138
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CID 55979200
ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 33377344
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
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CID 144832768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 51278162) is ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(/C=C/C(=O)Nc2ccccc2C(N)=O)c(C)n(CC)c1C.
What is the InChIKey of ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is YJVQJTJTYMFKAO-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-24-13(3)15(19(14(24)4)21(27)28-6-2)11-12-18(25)23-17-10-8-7-9-16(17)20(22)26/h7-12H,5-6H2,1-4H3,(H2,22,26)(H,23,25)/b12-11+.
What are the key properties of ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 51278162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).