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

C16H19N3O2 — CID 82150513

IUPAC4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
SMILESCC(C)c1nc2cc3c(cc2n1CCCC#N)OCCO3
InChIInChI=1S/C16H19N3O2/c1-11(2)16-18-12-9-14-15(21-8-7-20-14)10-13(12)19(16)6-4-3-5-17/h9-11H,3-4,6-8H2,1-2H3
InChIKeyVLNOFNDUYQZRCD-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.23
Rot. Bonds4

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

4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile (PubChem CID 82150513) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
PubChem CID82150513
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
SMILESCC(C)c1nc2cc3c(cc2n1CCCC#N)OCCO3
InChIInChI=1S/C16H19N3O2/c1-11(2)16-18-12-9-14-15(21-8-7-20-14)10-13(12)19(16)6-4-3-5-17/h9-11H,3-4,6-8H2,1-2H3
InChIKeyVLNOFNDUYQZRCD-UHFFFAOYSA-N
XLogP3.23
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propan-1-amine
CID 82145837
2-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanol
CID 82149428
2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145842
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanethioamide
CID 82149883
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84617164
1-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145845
3-(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
CID 82145106
3-(5,6-dichloro-2-propan-2-ylbenzimidazol-1-yl)propanenitrile
CID 82146003
3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide
CID 82149870
4-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butanenitrile
CID 82150499
3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile
CID 94748994

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile?
The IUPAC name of 4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile (CID 82150513) is 4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile.
What is the SMILES notation for 4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile?
The canonical SMILES for 4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile is CC(C)c1nc2cc3c(cc2n1CCCC#N)OCCO3.
What is the InChIKey of 4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile?
The InChIKey is VLNOFNDUYQZRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11(2)16-18-12-9-14-15(21-8-7-20-14)10-13(12)19(16)6-4-3-5-17/h9-11H,3-4,6-8H2,1-2H3.
What are the key properties of 4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile?
4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile has a molecular weight of 285.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile is sourced from PubChem (CID 82150513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).