5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide

C17H20N4O2 — CID 51091565

IUPAC5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide
SMILESCCNC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C17H20N4O2/c1-4-19-16(23)10-9-15(22)12(11-18)17-20(2)13-7-5-6-8-14(13)21(17)3/h5-8H,4,9-10H2,1-3H3,(H,19,23)
InChIKeyZASXPJNCZDSLPH-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.79
Rot. Bonds5

About 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide

5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide (PubChem CID 51091565) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide.

Molecular Properties

Compound Name5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide
PubChem CID51091565
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide
SMILESCCNC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C17H20N4O2/c1-4-19-16(23)10-9-15(22)12(11-18)17-20(2)13-7-5-6-8-14(13)21(17)3/h5-8H,4,9-10H2,1-3H3,(H,19,23)
InChIKeyZASXPJNCZDSLPH-UHFFFAOYSA-N
XLogP1.79
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-cyano-N-[2-(diethylamino)-2-phenylethyl]-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanamide
CID 55820719
6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile
CID 55819694
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile
CID 38900790
5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide
CID 55523149
ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate
CID 56548031
4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 9274544
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile
CID 32830806
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 39014975
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate
CID 30700296
methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
CID 38925247
4-(2-chloro-5-methylphenoxy)-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 38861336
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile
CID 30760731

Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide?
The IUPAC name of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide (CID 51091565) is 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide.
What is the SMILES notation for 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide?
The canonical SMILES for 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide is CCNC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C.
What is the InChIKey of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide?
The InChIKey is ZASXPJNCZDSLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-19-16(23)10-9-15(22)12(11-18)17-20(2)13-7-5-6-8-14(13)21(17)3/h5-8H,4,9-10H2,1-3H3,(H,19,23).
What are the key properties of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide?
5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide has a molecular weight of 312.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide is sourced from PubChem (CID 51091565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).