1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C22H21N3O4 — CID 102555597

IUPAC1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(OC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H21N3O4/c1-12(2)18(25-20(26)14-8-4-5-9-15(14)21(25)27)22(28)29-13(3)19-23-16-10-6-7-11-17(16)24-19/h4-13,18H,1-3H3,(H,23,24)
InChIKeyWZGDQXVYJUEJNJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.49
Rot. Bonds5

About 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 102555597) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID102555597
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(OC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H21N3O4/c1-12(2)18(25-20(26)14-8-4-5-9-15(14)21(25)27)22(28)29-13(3)19-23-16-10-6-7-11-17(16)24-19/h4-13,18H,1-3H3,(H,23,24)
InChIKeyWZGDQXVYJUEJNJ-UHFFFAOYSA-N
XLogP3.49
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 135820793
1-(1H-benzimidazol-2-yl)ethyl cyclohexanecarboxylate
CID 3152016
[(1R)-1-(1H-benzimidazol-2-yl)ethyl] cyclohexanecarboxylate
CID 1079144
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534030
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534002
1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate
CID 154833747
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748034
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
4-[1-(1H-benzimidazol-2-yl)ethoxy]benzoic acid
CID 69478417
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748057

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 102555597) is 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(OC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is WZGDQXVYJUEJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-12(2)18(25-20(26)14-8-4-5-9-15(14)21(25)27)22(28)29-13(3)19-23-16-10-6-7-11-17(16)24-19/h4-13,18H,1-3H3,(H,23,24).
What are the key properties of 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 391.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)ethyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 102555597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).