2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide

C24H23N3O — CID 2873570

IUPAC2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccccc3)c2C)c1
InChIInChI=1S/C24H23N3O/c1-16-10-17(2)12-23(11-16)27-18(3)13-20(19(27)4)14-21(15-25)24(28)26-22-8-6-5-7-9-22/h5-14H,1-4H3,(H,26,28)
InChIKeyOVMDEKOCIHLIKD-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.26
Rot. Bonds4

About 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide

2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide (PubChem CID 2873570) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
PubChem CID2873570
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
SMILESCc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccccc3)c2C)c1
InChIInChI=1S/C24H23N3O/c1-16-10-17(2)12-23(11-16)27-18(3)13-20(19(27)4)14-21(15-25)24(28)26-22-8-6-5-7-9-22/h5-14H,1-4H3,(H,26,28)
InChIKeyOVMDEKOCIHLIKD-UHFFFAOYSA-N
XLogP5.26
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2875852
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 6294016
2-cyano-3-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 4001492
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
CID 5337299

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide (CID 2873570) is 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide is Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccccc3)c2C)c1.
What is the InChIKey of 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
The InChIKey is OVMDEKOCIHLIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-16-10-17(2)12-23(11-16)27-18(3)13-20(19(27)4)14-21(15-25)24(28)26-22-8-6-5-7-9-22/h5-14H,1-4H3,(H,26,28).
What are the key properties of 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide?
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide has a molecular weight of 369.47 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide is sourced from PubChem (CID 2873570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).