[2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

C18H14N4O3 — CID 4257908

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C18H14N4O3/c19-9-13-5-7-14(8-6-13)21-17(23)11-25-18(24)10-22-12-20-15-3-1-2-4-16(15)22/h1-8,12H,10-11H2,(H,21,23)
InChIKeyQSIITDHPGFSIQN-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.09
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

[2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 4257908) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
PubChem CID4257908
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C18H14N4O3/c19-9-13-5-7-14(8-6-13)21-17(23)11-25-18(24)10-22-12-20-15-3-1-2-4-16(15)22/h1-8,12H,10-11H2,(H,21,23)
InChIKeyQSIITDHPGFSIQN-UHFFFAOYSA-N
XLogP2.09
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3915292
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2395671
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2408717
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3919507
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2408720
N-[4-(benzimidazol-1-yl)phenyl]-2-(4-cyanophenyl)sulfanylacetamide
CID 166190288
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 2399979
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 5035462
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-(benzimidazol-1-yl)acetamide
CID 90551472
N-[4-(4-cyanophenoxy)phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 48872680
4-[[2-(benzimidazol-1-yl)acetyl]amino]benzoate
CID 6969911

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (CID 4257908) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is N#Cc1ccc(NC(=O)COC(=O)Cn2cnc3ccccc32)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is QSIITDHPGFSIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c19-9-13-5-7-14(8-6-13)21-17(23)11-25-18(24)10-22-12-20-15-3-1-2-4-16(15)22/h1-8,12H,10-11H2,(H,21,23).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 334.34 g/mol, XLogP of 2.09, 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-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 4257908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).