2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C21H32N4O2 — CID 76859751

IUPAC2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NC(C)C)C(=O)C(C#N)=Cc1cc(C)n(CC(C)C)c1C
InChIInChI=1S/C21H32N4O2/c1-8-24(13-20(26)23-15(4)5)21(27)19(11-22)10-18-9-16(6)25(17(18)7)12-14(2)3/h9-10,14-15H,8,12-13H2,1-7H3,(H,23,26)
InChIKeyTWQRUXOXAQDRDD-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.04
Rot. Bonds8

About 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 76859751) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID76859751
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCCN(CC(=O)NC(C)C)C(=O)C(C#N)=Cc1cc(C)n(CC(C)C)c1C
InChIInChI=1S/C21H32N4O2/c1-8-24(13-20(26)23-15(4)5)21(27)19(11-22)10-18-9-16(6)25(17(18)7)12-14(2)3/h9-10,14-15H,8,12-13H2,1-7H3,(H,23,26)
InChIKeyTWQRUXOXAQDRDD-UHFFFAOYSA-N
XLogP3.04
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 42903833
2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
CID 103598942
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
CID 55900244
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538825
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915377
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16619837
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915265
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 91942558
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915396
(E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 78854928

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 76859751) is 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CCN(CC(=O)NC(C)C)C(=O)C(C#N)=Cc1cc(C)n(CC(C)C)c1C.
What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is TWQRUXOXAQDRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-8-24(13-20(26)23-15(4)5)21(27)19(11-22)10-18-9-16(6)25(17(18)7)12-14(2)3/h9-10,14-15H,8,12-13H2,1-7H3,(H,23,26).
What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 372.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 76859751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).