1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide

C20H26BrN3O — CID 2914982

IUPAC1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\n(CCCC)c2ccccc2n1CCOc1ccc(C)cc1
InChIInChI=1S/C20H25N3O.BrH/c1-3-4-13-22-18-7-5-6-8-19(18)23(20(22)21)14-15-24-17-11-9-16(2)10-12-17;/h5-12,21H,3-4,13-15H2,1-2H3;1H/b21-20+;
InChIKeyHSAXLRLRYHBZLI-ANVLNOONSA-N
MW404.35 g/mol
LogP4.69
Rot. Bonds7

About 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide

1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide (PubChem CID 2914982) has the molecular formula C20H26BrN3O and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide.

Molecular Properties

Compound Name1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide
PubChem CID2914982
Molecular FormulaC20H26BrN3O
Molecular Weight404.35 g/mol
Exact Mass403.13
IUPAC Name1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide
SMILESBr.[H]/N=c1\n(CCCC)c2ccccc2n1CCOc1ccc(C)cc1
InChIInChI=1S/C20H25N3O.BrH/c1-3-4-13-22-18-7-5-6-8-19(18)23(20(22)21)14-15-24-17-11-9-16(2)10-12-17;/h5-12,21H,3-4,13-15H2,1-2H3;1H/b21-20+;
InChIKeyHSAXLRLRYHBZLI-ANVLNOONSA-N
XLogP4.69
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide?
The IUPAC name of 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide (CID 2914982) is 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide.
What is the SMILES notation for 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide?
The canonical SMILES for 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide is Br.[H]/N=c1\n(CCCC)c2ccccc2n1CCOc1ccc(C)cc1.
What is the InChIKey of 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide?
The InChIKey is HSAXLRLRYHBZLI-ANVLNOONSA-N. The full InChI is InChI=1S/C20H25N3O.BrH/c1-3-4-13-22-18-7-5-6-8-19(18)23(20(22)21)14-15-24-17-11-9-16(2)10-12-17;/h5-12,21H,3-4,13-15H2,1-2H3;1H/b21-20+;.
What are the key properties of 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide?
1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide has a molecular weight of 404.35 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-2-imine;hydrobromide is sourced from PubChem (CID 2914982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).