[2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C24H18N4O3 — CID 5191508

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C24H18N4O3/c1-16-26-21-13-18(9-12-22(21)28(16)20-5-3-2-4-6-20)24(30)31-15-23(29)27-19-10-7-17(14-25)8-11-19/h2-13H,15H2,1H3,(H,27,29)
InChIKeyKZIMZDSVBHIQTJ-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.00
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 5191508) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID5191508
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C24H18N4O3/c1-16-26-21-13-18(9-12-22(21)28(16)20-5-3-2-4-6-20)24(30)31-15-23(29)27-19-10-7-17(14-25)8-11-19/h2-13H,15H2,1H3,(H,27,29)
InChIKeyKZIMZDSVBHIQTJ-UHFFFAOYSA-N
XLogP4.00
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 5191508) is [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)ccc2n1-c1ccccc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is KZIMZDSVBHIQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-16-26-21-13-18(9-12-22(21)28(16)20-5-3-2-4-6-20)24(30)31-15-23(29)27-19-10-7-17(14-25)8-11-19/h2-13H,15H2,1H3,(H,27,29).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 5191508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).