2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide

C19H21N3O — CID 4056707

IUPAC2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(C)c2C)c1C
InChIInChI=1S/C19H21N3O/c1-12-7-6-8-18(14(12)3)21-19(23)17(11-20)10-16-9-13(2)22(5)15(16)4/h6-10H,1-5H3,(H,21,23)
InChIKeySFNAFRVGADYOJN-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.80
Rot. Bonds3

About 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide

2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide (PubChem CID 4056707) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
PubChem CID4056707
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(C)c2C)c1C
InChIInChI=1S/C19H21N3O/c1-12-7-6-8-18(14(12)3)21-19(23)17(11-20)10-16-9-13(2)22(5)15(16)4/h6-10H,1-5H3,(H,21,23)
InChIKeySFNAFRVGADYOJN-UHFFFAOYSA-N
XLogP3.80
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.80
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'}

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Related Compounds

2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126212890
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9187595
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21374236
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1355855
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 1266063
(E)-2-cyano-3-(3-cyclobutyl-1-methylpyrazol-4-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 166410713
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1356010

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide (CID 4056707) is 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide is Cc1cccc(NC(=O)C(C#N)=Cc2cc(C)n(C)c2C)c1C.
What is the InChIKey of 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
The InChIKey is SFNAFRVGADYOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-12-7-6-8-18(14(12)3)21-19(23)17(11-20)10-16-9-13(2)22(5)15(16)4/h6-10H,1-5H3,(H,21,23).
What are the key properties of 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide has a molecular weight of 307.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 4056707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).