ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate

C24H31N3O4 — CID 55979200

IUPACethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C=CC(=O)Nc2cccc(N3CCOCC3)c2)c(C)n(CC)c1C
InChIInChI=1S/C24H31N3O4/c1-5-27-17(3)21(23(18(27)4)24(29)31-6-2)10-11-22(28)25-19-8-7-9-20(16-19)26-12-14-30-15-13-26/h7-11,16H,5-6,12-15H2,1-4H3,(H,25,28)
InChIKeyRAWDPAWQEKZKAT-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.79
Rot. Bonds7

About ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate

ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate (PubChem CID 55979200) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
PubChem CID55979200
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C=CC(=O)Nc2cccc(N3CCOCC3)c2)c(C)n(CC)c1C
InChIInChI=1S/C24H31N3O4/c1-5-27-17(3)21(23(18(27)4)24(29)31-6-2)10-11-22(28)25-19-8-7-9-20(16-19)26-12-14-30-15-13-26/h7-11,16H,5-6,12-15H2,1-4H3,(H,25,28)
InChIKeyRAWDPAWQEKZKAT-UHFFFAOYSA-N
XLogP3.79
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(E)-3-(2-carbamoylanilino)-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 51278162
3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 1232475
ethyl 4-[(E)-3-[4-(dimethylcarbamoylsulfanyl)anilino]-3-oxoprop-1-enyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 56529481
ethyl 1-ethyl-4-[(E)-3-(methoxyamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 75402536
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944
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
ethyl 1-ethyl-4-[(E)-3-[2-(furan-2-carbonylamino)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 33377344
2,2-dimethyl-N-(3-morpholin-4-ylphenyl)propanamide
CID 47342308
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-(4-methylidenepiperidin-1-yl)-3-oxoprop-1-enyl]pyrrole-3-carboxylate
CID 56537888
ethyl 1-ethyl-2,5-dimethyl-4-[(E)-3-oxo-3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-enyl]pyrrole-3-carboxylate
CID 78849296
4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
ethyl 2-methyl-4-morpholin-4-yl-6-(trifluoromethyl)benzoate
CID 86699744

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate (CID 55979200) is ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate is CCOC(=O)c1c(C=CC(=O)Nc2cccc(N3CCOCC3)c2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
The InChIKey is RAWDPAWQEKZKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-5-27-17(3)21(23(18(27)4)24(29)31-6-2)10-11-22(28)25-19-8-7-9-20(16-19)26-12-14-30-15-13-26/h7-11,16H,5-6,12-15H2,1-4H3,(H,25,28).
What are the key properties of ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate?
ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2,5-dimethyl-4-[3-(3-morpholin-4-ylanilino)-3-oxoprop-1-enyl]pyrrole-3-carboxylate is sourced from PubChem (CID 55979200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).