1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole

C21H26N2O2 — CID 2231812

IUPAC1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole
SMILESCCCCOc1ccccc1OCCn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C21H26N2O2/c1-4-5-11-24-20-8-6-7-9-21(20)25-12-10-23-15-22-18-13-16(2)17(3)14-19(18)23/h6-9,13-15H,4-5,10-12H2,1-3H3
InChIKeyAPONLIMMFMPYKF-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.91
Rot. Bonds8

About 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole

1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole (PubChem CID 2231812) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole
PubChem CID2231812
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole
SMILESCCCCOc1ccccc1OCCn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C21H26N2O2/c1-4-5-11-24-20-8-6-7-9-21(20)25-12-10-23-15-22-18-13-16(2)17(3)14-19(18)23/h6-9,13-15H,4-5,10-12H2,1-3H3
InChIKeyAPONLIMMFMPYKF-UHFFFAOYSA-N
XLogP4.91
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole (CID 2231812) is 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole is CCCCOc1ccccc1OCCn1cnc2cc(C)c(C)cc21.
What is the InChIKey of 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole?
The InChIKey is APONLIMMFMPYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-5-11-24-20-8-6-7-9-21(20)25-12-10-23-15-22-18-13-16(2)17(3)14-19(18)23/h6-9,13-15H,4-5,10-12H2,1-3H3.
What are the key properties of 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole?
1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole has a molecular weight of 338.45 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 2231812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).