2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile

C22H18N4O3 — CID 4009718

IUPAC2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile
SMILESCCCCN1C(=O)c2ccc(C(=O)C(C#N)c3nc4ccccc4[nH]3)cc2C1=O
InChIInChI=1S/C22H18N4O3/c1-2-3-10-26-21(28)14-9-8-13(11-15(14)22(26)29)19(27)16(12-23)20-24-17-6-4-5-7-18(17)25-20/h4-9,11,16H,2-3,10H2,1H3,(H,24,25)
InChIKeyIVMBKHNAYABMDB-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.45
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile

2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile (PubChem CID 4009718) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile
PubChem CID4009718
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile
SMILESCCCCN1C(=O)c2ccc(C(=O)C(C#N)c3nc4ccccc4[nH]3)cc2C1=O
InChIInChI=1S/C22H18N4O3/c1-2-3-10-26-21(28)14-9-8-13(11-15(14)22(26)29)19(27)16(12-23)20-24-17-6-4-5-7-18(17)25-20/h4-9,11,16H,2-3,10H2,1H3,(H,24,25)
InChIKeyIVMBKHNAYABMDB-UHFFFAOYSA-N
XLogP3.45
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile (CID 4009718) is 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile is CCCCN1C(=O)c2ccc(C(=O)C(C#N)c3nc4ccccc4[nH]3)cc2C1=O.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile?
The InChIKey is IVMBKHNAYABMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-2-3-10-26-21(28)14-9-8-13(11-15(14)22(26)29)19(27)16(12-23)20-24-17-6-4-5-7-18(17)25-20/h4-9,11,16H,2-3,10H2,1H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile?
2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile has a molecular weight of 386.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 4009718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).