1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile

C16H19N3O2 — CID 65040513

IUPAC1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(C)(C)n1c(C2COCCO2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3O2/c1-16(2,3)19-13-5-4-11(9-17)8-12(13)18-15(19)14-10-20-6-7-21-14/h4-5,8,14H,6-7,10H2,1-3H3
InChIKeyASWXEXGEXNMQLV-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.75
Rot. Bonds1

About 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile

1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile (PubChem CID 65040513) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile
PubChem CID65040513
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile
SMILESCC(C)(C)n1c(C2COCCO2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3O2/c1-16(2,3)19-13-5-4-11(9-17)8-12(13)18-15(19)14-10-20-6-7-21-14/h4-5,8,14H,6-7,10H2,1-3H3
InChIKeyASWXEXGEXNMQLV-UHFFFAOYSA-N
XLogP2.75
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-dioxan-2-yl)-1-ethylbenzimidazole-5-carbonitrile
CID 65035535
1-tert-butyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile
CID 79756125
1-tert-butyl-2-(thiolan-3-yl)benzimidazole-5-carbonitrile
CID 65040611
1-tert-butyl-2-(2-hydroxypropan-2-yl)benzimidazole-5-carbonitrile
CID 65040562
1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile
CID 65040421
1-cyclopropyl-2-(oxolan-3-yl)benzimidazole-5-carbonitrile
CID 65040320
1-tert-butyl-2-(3-methylbutan-2-yl)benzimidazole-5-carbonitrile
CID 65040182
2-butan-2-yl-1-tert-butylbenzimidazole-5-carbonitrile
CID 65040751
1-cyclopropyl-2-(2-methyloxolan-3-yl)benzimidazole-5-carbonitrile
CID 79756124
1-tert-butyl-2-[2-(dimethylamino)ethyl]benzimidazole-5-carbonitrile
CID 65040704
2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
CID 65034926
1-tert-butyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
CID 65039997

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile (CID 65040513) is 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile is CC(C)(C)n1c(C2COCCO2)nc2cc(C#N)ccc21.
What is the InChIKey of 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile?
The InChIKey is ASWXEXGEXNMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(2,3)19-13-5-4-11(9-17)8-12(13)18-15(19)14-10-20-6-7-21-14/h4-5,8,14H,6-7,10H2,1-3H3.
What are the key properties of 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile?
1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile has a molecular weight of 285.35 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(1,4-dioxan-2-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 65040513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).