(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide

C18H17N3O — CID 126392520

IUPAC(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide
SMILESCc1ccc(C)n1NC(=O)/C(C#N)=C/C=C/c1ccccc1
InChIInChI=1S/C18H17N3O/c1-14-11-12-15(2)21(14)20-18(22)17(13-19)10-6-9-16-7-4-3-5-8-16/h3-12H,1-2H3,(H,20,22)/b9-6+,17-10+
InChIKeySQJMIGCNUXZXNE-PNTUOKEUSA-N
MW291.35 g/mol
LogP3.34
Rot. Bonds4

About (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide

(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide (PubChem CID 126392520) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide
PubChem CID126392520
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide
SMILESCc1ccc(C)n1NC(=O)/C(C#N)=C/C=C/c1ccccc1
InChIInChI=1S/C18H17N3O/c1-14-11-12-15(2)21(14)20-18(22)17(13-19)10-6-9-16-7-4-3-5-8-16/h3-12H,1-2H3,(H,20,22)/b9-6+,17-10+
InChIKeySQJMIGCNUXZXNE-PNTUOKEUSA-N
XLogP3.34
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.34
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(5-methyl-1,2-oxazol-3-yl)-5-phenylpenta-2,4-dienamide
CID 171333357
(2E,4E)-2-cyano-N-(4-fluorophenyl)-5-phenylpenta-2,4-dienamide
CID 6106364
(2Z,4E)-2-cyano-N-(2-methoxyethyl)-5-phenylpenta-2,4-dienamide
CID 2343498
(2E,4E)-2-cyano-N-(3-methoxypropyl)-5-phenylpenta-2,4-dienamide
CID 6076664
(2E,4E)-2-cyano-N-(2-methylcyclohexyl)-5-phenylpenta-2,4-dienamide
CID 5349952
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 126384232
(2E,4E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-5-phenylpenta-2,4-dienamide
CID 6181558
(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile
CID 9337821
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]penta-2,4-dienamide
CID 126245079
2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide
CID 3476582
(2E,4E)-2-cyano-5-(4-hydroxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide;ethane
CID 143111852
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide (CID 126392520) is (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide is Cc1ccc(C)n1NC(=O)/C(C#N)=C/C=C/c1ccccc1.
What is the InChIKey of (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide?
The InChIKey is SQJMIGCNUXZXNE-PNTUOKEUSA-N. The full InChI is InChI=1S/C18H17N3O/c1-14-11-12-15(2)21(14)20-18(22)17(13-19)10-6-9-16-7-4-3-5-8-16/h3-12H,1-2H3,(H,20,22)/b9-6+,17-10+.
What are the key properties of (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide?
(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide has a molecular weight of 291.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide is sourced from PubChem (CID 126392520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).