(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide

C17H17N3O — CID 50853543

IUPAC(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1ccn(C)c1
InChIInChI=1S/C17H17N3O/c1-3-14-6-4-5-7-16(14)19-17(21)15(11-18)10-13-8-9-20(2)12-13/h4-10,12H,3H2,1-2H3,(H,19,21)/b15-10+
InChIKeyBJVUQCSTZJMBKY-XNTDXEJSSA-N
MW279.34 g/mol
LogP3.13
Rot. Bonds4

About (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide

(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide (PubChem CID 50853543) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide
PubChem CID50853543
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1ccn(C)c1
InChIInChI=1S/C17H17N3O/c1-3-14-6-4-5-7-16(14)19-17(21)15(11-18)10-13-8-9-20(2)12-13/h4-10,12H,3H2,1-2H3,(H,19,21)/b15-10+
InChIKeyBJVUQCSTZJMBKY-XNTDXEJSSA-N
XLogP3.13
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.13
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

(E)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)-N-(2-ethylphenyl)prop-2-enamide
CID 50854843
(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 126102282
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
CID 50855772
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 1278925
(Z)-3-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126102160
(E)-2-cyano-N-(2-ethylphenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863339
2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid
CID 54462785
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2-ethylphenyl)prop-2-enamide
CID 21374285
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126023925
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865924

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide (CID 50853543) is (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide is CCc1ccccc1NC(=O)/C(C#N)=C/c1ccn(C)c1.
What is the InChIKey of (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide?
The InChIKey is BJVUQCSTZJMBKY-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H17N3O/c1-3-14-6-4-5-7-16(14)19-17(21)15(11-18)10-13-8-9-20(2)12-13/h4-10,12H,3H2,1-2H3,(H,19,21)/b15-10+.
What are the key properties of (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide?
(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide has a molecular weight of 279.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 50853543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).