3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide

C26H26BrN3O2 — CID 17008118

IUPAC3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
SMILESCC(C)c1ccc(OCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1
InChIInChI=1S/C26H26BrN3O2/c1-18(2)19-10-12-22(13-11-19)32-15-14-30-24-9-4-3-8-23(24)29-25(30)17-28-26(31)20-6-5-7-21(27)16-20/h3-13,16,18H,14-15,17H2,1-2H3,(H,28,31)
InChIKeyFXISLGKTNARDMO-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.93
Rot. Bonds8

About 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide

3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17008118) has the molecular formula C26H26BrN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17008118
Molecular FormulaC26H26BrN3O2
Molecular Weight492.42 g/mol
Exact Mass491.12
IUPAC Name3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
SMILESCC(C)c1ccc(OCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1
InChIInChI=1S/C26H26BrN3O2/c1-18(2)19-10-12-22(13-11-19)32-15-14-30-24-9-4-3-8-23(24)29-25(30)17-28-26(31)20-6-5-7-21(27)16-20/h3-13,16,18H,14-15,17H2,1-2H3,(H,28,31)
InChIKeyFXISLGKTNARDMO-UHFFFAOYSA-N
XLogP5.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008145
3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008119
3-bromo-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983366
3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16983393
3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008013
4-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009209
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-methoxybenzamide
CID 17007958
3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008170
3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983204
N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965650
4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008922
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007372

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide (CID 17008118) is 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide is CC(C)c1ccc(OCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1.
What is the InChIKey of 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is FXISLGKTNARDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O2/c1-18(2)19-10-12-22(13-11-19)32-15-14-30-24-9-4-3-8-23(24)29-25(30)17-28-26(31)20-6-5-7-21(27)16-20/h3-13,16,18H,14-15,17H2,1-2H3,(H,28,31).
What are the key properties of 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?
3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 492.42 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17008118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).