1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole

C17H22N2O2 — CID 70409517

IUPAC1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole
SMILESCC(=CCn1c(C)nc2ccccc21)CC1COCCO1
InChIInChI=1S/C17H22N2O2/c1-13(11-15-12-20-9-10-21-15)7-8-19-14(2)18-16-5-3-4-6-17(16)19/h3-7,15H,8-12H2,1-2H3
InChIKeyIUBJXKXNMBOIEC-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.10
Rot. Bonds4

About 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole

1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole (PubChem CID 70409517) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole
PubChem CID70409517
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole
SMILESCC(=CCn1c(C)nc2ccccc21)CC1COCCO1
InChIInChI=1S/C17H22N2O2/c1-13(11-15-12-20-9-10-21-15)7-8-19-14(2)18-16-5-3-4-6-17(16)19/h3-7,15H,8-12H2,1-2H3
InChIKeyIUBJXKXNMBOIEC-UHFFFAOYSA-N
XLogP3.10
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole?
The IUPAC name of 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole (CID 70409517) is 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole is CC(=CCn1c(C)nc2ccccc21)CC1COCCO1.
What is the InChIKey of 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole?
The InChIKey is IUBJXKXNMBOIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(11-15-12-20-9-10-21-15)7-8-19-14(2)18-16-5-3-4-6-17(16)19/h3-7,15H,8-12H2,1-2H3.
What are the key properties of 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole?
1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole has a molecular weight of 286.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4-dioxan-2-yl)-3-methylbut-2-enyl]-2-methylbenzimidazole is sourced from PubChem (CID 70409517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).