(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide

C20H23N3O — CID 124928722

IUPAC(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCn1c(C)cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c1C
InChIInChI=1S/C20H23N3O/c1-5-23-14(2)11-18(16(23)4)12-19(13-21)20(24)22-15(3)17-9-7-6-8-10-17/h6-12,15H,5H2,1-4H3,(H,22,24)/b19-12-/t15-/m0/s1
InChIKeyJVIPNJHCBOEYJO-CCRNYGKSSA-N
MW321.42 g/mol
LogP3.91
Rot. Bonds5

About (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 124928722) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID124928722
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCn1c(C)cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c1C
InChIInChI=1S/C20H23N3O/c1-5-23-14(2)11-18(16(23)4)12-19(13-21)20(24)22-15(3)17-9-7-6-8-10-17/h6-12,15H,5H2,1-4H3,(H,22,24)/b19-12-/t15-/m0/s1
InChIKeyJVIPNJHCBOEYJO-CCRNYGKSSA-N
XLogP3.91
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253102
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126246449
[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
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314
(Z)-2-cyano-3-(5-methylthiophen-2-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384793
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 92967950
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226860

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 124928722) is (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide is CCn1c(C)cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c1C.
What is the InChIKey of (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is JVIPNJHCBOEYJO-CCRNYGKSSA-N. The full InChI is InChI=1S/C20H23N3O/c1-5-23-14(2)11-18(16(23)4)12-19(13-21)20(24)22-15(3)17-9-7-6-8-10-17/h6-12,15H,5H2,1-4H3,(H,22,24)/b19-12-/t15-/m0/s1.
What are the key properties of (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 321.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 124928722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).