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

C27H28BrN3O2 — CID 17008119

IUPAC3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
SMILESCCC(C)c1ccc(OCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1
InChIInChI=1S/C27H28BrN3O2/c1-3-19(2)20-11-13-23(14-12-20)33-16-15-31-25-10-5-4-9-24(25)30-26(31)18-29-27(32)21-7-6-8-22(28)17-21/h4-14,17,19H,3,15-16,18H2,1-2H3,(H,29,32)
InChIKeyCEDCPJNYZOBWPN-UHFFFAOYSA-N
MW506.44 g/mol
LogP6.32
Rot. Bonds9

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

3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17008119) has the molecular formula C27H28BrN3O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17008119
Molecular FormulaC27H28BrN3O2
Molecular Weight506.44 g/mol
Exact Mass505.14
IUPAC Name3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
SMILESCCC(C)c1ccc(OCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1
InChIInChI=1S/C27H28BrN3O2/c1-3-19(2)20-11-13-23(14-12-20)33-16-15-31-25-10-5-4-9-24(25)30-26(31)18-29-27(32)21-7-6-8-22(28)17-21/h4-14,17,19H,3,15-16,18H2,1-2H3,(H,29,32)
InChIKeyCEDCPJNYZOBWPN-UHFFFAOYSA-N
XLogP6.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008118
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-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008145
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007372
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-ethylbutanamide
CID 17006414
3-bromo-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983366
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methoxybenzamide
CID 17008803
N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008460
3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16983393
3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008170
N-[2-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16974762

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide (CID 17008119) is 3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide is CCC(C)c1ccc(OCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1.
What is the InChIKey of 3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is CEDCPJNYZOBWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O2/c1-3-19(2)20-11-13-23(14-12-20)33-16-15-31-25-10-5-4-9-24(25)30-26(31)18-29-27(32)21-7-6-8-22(28)17-21/h4-14,17,19H,3,15-16,18H2,1-2H3,(H,29,32).
What are the key properties of 3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?
3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 506.44 g/mol, XLogP of 6.32, 9 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-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17008119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).