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

C17H17N3O — CID 4557075

IUPAC2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)C(C#N)=Cc2cccn2C)c1
InChIInChI=1S/C17H17N3O/c1-12-6-7-13(2)16(9-12)19-17(21)14(11-18)10-15-5-4-8-20(15)3/h4-10H,1-3H3,(H,19,21)
InChIKeyFPEAFTXDGASVDG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.19
Rot. Bonds3

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

2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide (PubChem CID 4557075) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
PubChem CID4557075
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)C(C#N)=Cc2cccn2C)c1
InChIInChI=1S/C17H17N3O/c1-12-6-7-13(2)16(9-12)19-17(21)14(11-18)10-15-5-4-8-20(15)3/h4-10H,1-3H3,(H,19,21)
InChIKeyFPEAFTXDGASVDG-UHFFFAOYSA-N
XLogP3.19
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.19
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

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124642825
(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124624476
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 2261843
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 698844
(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 126102282
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17373303
2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 3489299
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1347897
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
4-[[(Z)-2-cyano-3-(1-methylpyrrol-2-yl)prop-2-enoyl]amino]benzoic acid
CID 47005709
(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846082

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide (CID 4557075) is 2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide is Cc1ccc(C)c(NC(=O)C(C#N)=Cc2cccn2C)c1.
What is the InChIKey of 2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide?
The InChIKey is FPEAFTXDGASVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-6-7-13(2)16(9-12)19-17(21)14(11-18)10-15-5-4-8-20(15)3/h4-10H,1-3H3,(H,19,21).
What are the key properties of 2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide?
2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide has a molecular weight of 279.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 4557075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).