2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide

C18H18N4O — CID 3476582

IUPAC2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide
SMILESN#CC(=CC=Cc1ccccc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C18H18N4O/c19-14-17(9-4-8-16-6-2-1-3-7-16)18(23)21-10-5-12-22-13-11-20-15-22/h1-4,6-9,11,13,15H,5,10,12H2,(H,21,23)
InChIKeyAHAUGBAGBZNWNT-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.55
Rot. Bonds7

About 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide

2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide (PubChem CID 3476582) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide.

Molecular Properties

Compound Name2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide
PubChem CID3476582
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide
SMILESN#CC(=CC=Cc1ccccc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C18H18N4O/c19-14-17(9-4-8-16-6-2-1-3-7-16)18(23)21-10-5-12-22-13-11-20-15-22/h1-4,6-9,11,13,15H,5,10,12H2,(H,21,23)
InChIKeyAHAUGBAGBZNWNT-UHFFFAOYSA-N
XLogP2.55
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

benzene;2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 73202237
(2E,4E)-2-cyano-N-(3-methoxypropyl)-5-phenylpenta-2,4-dienamide
CID 6076664
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 34055635
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 34258914
(2E,4E)-2-cyano-5-(4-hydroxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide;ethane
CID 143111852
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 3693505
(E)-3-(2-hydroxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 176908605
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
CID 11595687
(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide
CID 126392520
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide
CID 35513194
N-(3-imidazol-1-ylpropyl)-2-methyl-2-phenylpropanamide
CID 110463413

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide?
The IUPAC name of 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide (CID 3476582) is 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide.
What is the SMILES notation for 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide?
The canonical SMILES for 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide is N#CC(=CC=Cc1ccccc1)C(=O)NCCCn1ccnc1.
What is the InChIKey of 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide?
The InChIKey is AHAUGBAGBZNWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c19-14-17(9-4-8-16-6-2-1-3-7-16)18(23)21-10-5-12-22-13-11-20-15-22/h1-4,6-9,11,13,15H,5,10,12H2,(H,21,23).
What are the key properties of 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide?
2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide has a molecular weight of 306.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-imidazol-1-ylpropyl)-5-phenylpenta-2,4-dienamide is sourced from PubChem (CID 3476582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).