1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol

C24H24BrN3O2 — CID 51003780

IUPAC1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C24H24BrN3O2/c1-17-13-20(11-12-21(17)25)30-16-19(29)15-28-23-10-6-5-9-22(23)27(24(28)26)14-18-7-3-2-4-8-18/h2-13,19,26,29H,14-16H2,1H3/b26-24-
InChIKeyOASMFNOCBKHTAG-LCUIJRPUSA-N
MW466.38 g/mol
LogP4.48
Rot. Bonds7

About 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol

1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol (PubChem CID 51003780) has the molecular formula C24H24BrN3O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol
PubChem CID51003780
Molecular FormulaC24H24BrN3O2
Molecular Weight466.38 g/mol
Exact Mass465.11
IUPAC Name1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol
SMILES[H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C24H24BrN3O2/c1-17-13-20(11-12-21(17)25)30-16-19(29)15-28-23-10-6-5-9-22(23)27(24(28)26)14-18-7-3-2-4-8-18/h2-13,19,26,29H,14-16H2,1H3/b26-24-
InChIKeyOASMFNOCBKHTAG-LCUIJRPUSA-N
XLogP4.48
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol (CID 51003780) is 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol is [H]/N=c1/n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(Br)c(C)c1.
What is the InChIKey of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol?
The InChIKey is OASMFNOCBKHTAG-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H24BrN3O2/c1-17-13-20(11-12-21(17)25)30-16-19(29)15-28-23-10-6-5-9-22(23)27(24(28)26)14-18-7-3-2-4-8-18/h2-13,19,26,29H,14-16H2,1H3/b26-24-.
What are the key properties of 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol?
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol has a molecular weight of 466.38 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(4-bromo-3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 51003780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).