3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole

C19H18N2O2 — CID 73442274

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole
SMILESc1cc2c(cc1Cn1cnc3cc4c(cc31)CCCC4)OCO2
InChIInChI=1S/C19H18N2O2/c1-2-4-15-9-17-16(8-14(15)3-1)20-11-21(17)10-13-5-6-18-19(7-13)23-12-22-18/h5-9,11H,1-4,10,12H2
InChIKeyGFWJMMLPXBFICR-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.69
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole

3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole (PubChem CID 73442274) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole
PubChem CID73442274
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole
SMILESc1cc2c(cc1Cn1cnc3cc4c(cc31)CCCC4)OCO2
InChIInChI=1S/C19H18N2O2/c1-2-4-15-9-17-16(8-14(15)3-1)20-11-21(17)10-13-5-6-18-19(7-13)23-12-22-18/h5-9,11H,1-4,10,12H2
InChIKeyGFWJMMLPXBFICR-UHFFFAOYSA-N
XLogP3.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole (CID 73442274) is 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole is c1cc2c(cc1Cn1cnc3cc4c(cc31)CCCC4)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The InChIKey is GFWJMMLPXBFICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-2-4-15-9-17-16(8-14(15)3-1)20-11-21(17)10-13-5-6-18-19(7-13)23-12-22-18/h5-9,11H,1-4,10,12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole has a molecular weight of 306.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydrobenzo[f]benzimidazole is sourced from PubChem (CID 73442274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).