1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide

C20H26BrN3O — CID 90670827

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\n(C)c2ccccc2n1CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25N3O.BrH/c1-20(2,3)15-9-11-16(12-10-15)24-14-13-23-18-8-6-5-7-17(18)22(4)19(23)21;/h5-12,21H,13-14H2,1-4H3;1H/b21-19+;
InChIKeyUVSQUBOFVSNQCQ-UXJRWBAGSA-N
MW404.35 g/mol
LogP4.41
Rot. Bonds4

About 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide

1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide (PubChem CID 90670827) has the molecular formula C20H26BrN3O and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide
PubChem CID90670827
Molecular FormulaC20H26BrN3O
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\n(C)c2ccccc2n1CCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25N3O.BrH/c1-20(2,3)15-9-11-16(12-10-15)24-14-13-23-18-8-6-5-7-17(18)22(4)19(23)21;/h5-12,21H,13-14H2,1-4H3;1H/b21-19+;
InChIKeyUVSQUBOFVSNQCQ-UXJRWBAGSA-N
XLogP4.41
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide (CID 90670827) is 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide is Br.[H]/N=c1\n(C)c2ccccc2n1CCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide?
The InChIKey is UVSQUBOFVSNQCQ-UXJRWBAGSA-N. The full InChI is InChI=1S/C20H25N3O.BrH/c1-20(2,3)15-9-11-16(12-10-15)24-14-13-23-18-8-6-5-7-17(18)22(4)19(23)21;/h5-12,21H,13-14H2,1-4H3;1H/b21-19+;.
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide?
1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide has a molecular weight of 404.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]-3-methylbenzimidazol-2-imine;hydrobromide is sourced from PubChem (CID 90670827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).