[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate

C24H24N4O4 — CID 30700296

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate
SMILESCC(=O)NCCc1ccc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1
InChIInChI=1S/C24H24N4O4/c1-16(29)26-13-12-17-8-10-18(11-9-17)24(31)32-15-22(30)19(14-25)23-27(2)20-6-4-5-7-21(20)28(23)3/h4-11H,12-13,15H2,1-3H3,(H,26,29)
InChIKeyDZEIMHWDNSEZDS-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.41
Rot. Bonds7

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate (PubChem CID 30700296) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate
PubChem CID30700296
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate
SMILESCC(=O)NCCc1ccc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1
InChIInChI=1S/C24H24N4O4/c1-16(29)26-13-12-17-8-10-18(11-9-17)24(31)32-15-22(30)19(14-25)23-27(2)20-6-4-5-7-21(20)28(23)3/h4-11H,12-13,15H2,1-3H3,(H,26,29)
InChIKeyDZEIMHWDNSEZDS-UHFFFAOYSA-N
XLogP2.41
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxybenzoate
CID 55547010
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
CID 55546744
methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
CID 38925247
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 43050957
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 27041389
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 6-chloro-2H-chromene-3-carboxylate
CID 18226656
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9457981
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55568016
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703147
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 30685511

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate (CID 30700296) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate is CC(=O)NCCc1ccc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate?
The InChIKey is DZEIMHWDNSEZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-16(29)26-13-12-17-8-10-18(11-9-17)24(31)32-15-22(30)19(14-25)23-27(2)20-6-4-5-7-21(20)28(23)3/h4-11H,12-13,15H2,1-3H3,(H,26,29).
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate has a molecular weight of 432.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate is sourced from PubChem (CID 30700296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).