2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole

C18H18N2O2 — CID 2738961

IUPAC2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole
SMILESCc1c(C)c(C)c2[nH]c(-c3ccc4c(c3)OCO4)nc2c1C
InChIInChI=1S/C18H18N2O2/c1-9-10(2)12(4)17-16(11(9)3)19-18(20-17)13-5-6-14-15(7-13)22-8-21-14/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeySMSWZQWPPPWQOA-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.19
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole

2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole (PubChem CID 2738961) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole
PubChem CID2738961
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole
SMILESCc1c(C)c(C)c2[nH]c(-c3ccc4c(c3)OCO4)nc2c1C
InChIInChI=1S/C18H18N2O2/c1-9-10(2)12(4)17-16(11(9)3)19-18(20-17)13-5-6-14-15(7-13)22-8-21-14/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeySMSWZQWPPPWQOA-UHFFFAOYSA-N
XLogP4.19
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole (CID 2738961) is 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole is Cc1c(C)c(C)c2[nH]c(-c3ccc4c(c3)OCO4)nc2c1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole?
The InChIKey is SMSWZQWPPPWQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-9-10(2)12(4)17-16(11(9)3)19-18(20-17)13-5-6-14-15(7-13)22-8-21-14/h5-7H,8H2,1-4H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole?
2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole has a molecular weight of 294.35 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethyl-1H-benzimidazole is sourced from PubChem (CID 2738961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).