2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile

C16H19N3O2 — CID 82145842

IUPAC2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
SMILESCC(C#N)Cn1c(C(C)C)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C16H19N3O2/c1-10(2)16-18-12-6-14-15(21-5-4-20-14)7-13(12)19(16)9-11(3)8-17/h6-7,10-11H,4-5,9H2,1-3H3
InChIKeyVDJJCSVSFQWTST-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.09
Rot. Bonds3

About 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile

2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile (PubChem CID 82145842) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
PubChem CID82145842
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
SMILESCC(C#N)Cn1c(C(C)C)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C16H19N3O2/c1-10(2)16-18-12-6-14-15(21-5-4-20-14)7-13(12)19(16)9-11(3)8-17/h6-7,10-11H,4-5,9H2,1-3H3
InChIKeyVDJJCSVSFQWTST-UHFFFAOYSA-N
XLogP3.09
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145847
2-methyl-3-(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145820
4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
CID 82150513
1-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145845
2-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanol
CID 82149428
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propan-1-amine
CID 82145837
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanethioamide
CID 82149883
1-[3-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]ethanamine
CID 82025029
3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile
CID 82145632
3-[2-(1-aminoethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propane-1,2-diol
CID 82025032
3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide
CID 82149870
[4-[(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]phenyl]methanamine
CID 82150145

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile?
The IUPAC name of 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile (CID 82145842) is 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile is CC(C#N)Cn1c(C(C)C)nc2cc3c(cc21)OCCO3.
What is the InChIKey of 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile?
The InChIKey is VDJJCSVSFQWTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10(2)16-18-12-6-14-15(21-5-4-20-14)7-13(12)19(16)9-11(3)8-17/h6-7,10-11H,4-5,9H2,1-3H3.
What are the key properties of 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile?
2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile has a molecular weight of 285.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile is sourced from PubChem (CID 82145842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).