3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole

C20H22N2O2 — CID 73442218

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole
SMILESCOc1ccc(Cn2cnc3cc4c(cc32)CCCC4)cc1OC
InChIInChI=1S/C20H22N2O2/c1-23-19-8-7-14(9-20(19)24-2)12-22-13-21-17-10-15-5-3-4-6-16(15)11-18(17)22/h7-11,13H,3-6,12H2,1-2H3
InChIKeyPUASDPUDTBCSKR-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.98
Rot. Bonds4

About 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole

3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole (PubChem CID 73442218) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole
PubChem CID73442218
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole
SMILESCOc1ccc(Cn2cnc3cc4c(cc32)CCCC4)cc1OC
InChIInChI=1S/C20H22N2O2/c1-23-19-8-7-14(9-20(19)24-2)12-22-13-21-17-10-15-5-3-4-6-16(15)11-18(17)22/h7-11,13H,3-6,12H2,1-2H3
InChIKeyPUASDPUDTBCSKR-UHFFFAOYSA-N
XLogP3.98
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole (CID 73442218) is 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole is COc1ccc(Cn2cnc3cc4c(cc32)CCCC4)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The InChIKey is PUASDPUDTBCSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-23-19-8-7-14(9-20(19)24-2)12-22-13-21-17-10-15-5-3-4-6-16(15)11-18(17)22/h7-11,13H,3-6,12H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole has a molecular weight of 322.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole is sourced from PubChem (CID 73442218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).