5,6-dimethoxy-1-(propoxymethyl)benzimidazole

C13H18N2O3 — CID 66599858

IUPAC5,6-dimethoxy-1-(propoxymethyl)benzimidazole
SMILESCCCOCn1cnc2cc(OC)c(OC)cc21
InChIInChI=1S/C13H18N2O3/c1-4-5-18-9-15-8-14-10-6-12(16-2)13(17-3)7-11(10)15/h6-8H,4-5,9H2,1-3H3
InChIKeyPTYJCZWIQRBUKU-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.44
Rot. Bonds6

About 5,6-dimethoxy-1-(propoxymethyl)benzimidazole

5,6-dimethoxy-1-(propoxymethyl)benzimidazole (PubChem CID 66599858) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5,6-dimethoxy-1-(propoxymethyl)benzimidazole.

Molecular Properties

Compound Name5,6-dimethoxy-1-(propoxymethyl)benzimidazole
PubChem CID66599858
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5,6-dimethoxy-1-(propoxymethyl)benzimidazole
SMILESCCCOCn1cnc2cc(OC)c(OC)cc21
InChIInChI=1S/C13H18N2O3/c1-4-5-18-9-15-8-14-10-6-12(16-2)13(17-3)7-11(10)15/h6-8H,4-5,9H2,1-3H3
InChIKeyPTYJCZWIQRBUKU-UHFFFAOYSA-N
XLogP2.44
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-(propoxymethyl)benzimidazole?
The IUPAC name of 5,6-dimethoxy-1-(propoxymethyl)benzimidazole (CID 66599858) is 5,6-dimethoxy-1-(propoxymethyl)benzimidazole.
What is the SMILES notation for 5,6-dimethoxy-1-(propoxymethyl)benzimidazole?
The canonical SMILES for 5,6-dimethoxy-1-(propoxymethyl)benzimidazole is CCCOCn1cnc2cc(OC)c(OC)cc21.
What is the InChIKey of 5,6-dimethoxy-1-(propoxymethyl)benzimidazole?
The InChIKey is PTYJCZWIQRBUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-5-18-9-15-8-14-10-6-12(16-2)13(17-3)7-11(10)15/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 5,6-dimethoxy-1-(propoxymethyl)benzimidazole?
5,6-dimethoxy-1-(propoxymethyl)benzimidazole has a molecular weight of 250.30 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-(propoxymethyl)benzimidazole is sourced from PubChem (CID 66599858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).