4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

C26H26BrN3O3 — CID 17009252

IUPAC4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESCOc1ccccc1OCCCCn1c(CNC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C26H26BrN3O3/c1-32-23-10-4-5-11-24(23)33-17-7-6-16-30-22-9-3-2-8-21(22)29-25(30)18-28-26(31)19-12-14-20(27)15-13-19/h2-5,8-15H,6-7,16-18H2,1H3,(H,28,31)
InChIKeyXVTJFTOHFNTZKB-UHFFFAOYSA-N
MW508.42 g/mol
LogP5.60
Rot. Bonds10

About 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17009252) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17009252
Molecular FormulaC26H26BrN3O3
Molecular Weight508.42 g/mol
Exact Mass507.12
IUPAC Name4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESCOc1ccccc1OCCCCn1c(CNC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C26H26BrN3O3/c1-32-23-10-4-5-11-24(23)33-17-7-6-16-30-22-9-3-2-8-21(22)29-25(30)18-28-26(31)19-12-14-20(27)15-13-19/h2-5,8-15H,6-7,16-18H2,1H3,(H,28,31)
InChIKeyXVTJFTOHFNTZKB-UHFFFAOYSA-N
XLogP5.60
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009198
4-bromo-N-[[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009197
4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009226
4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17009240
4-bromo-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17009267
4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009251
4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009224
4-bromo-N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009200
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007329
4-bromo-N-[[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009190
4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009199
N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972304

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (CID 17009252) is 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is COc1ccccc1OCCCCn1c(CNC(=O)c2ccc(Br)cc2)nc2ccccc21.
What is the InChIKey of 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is XVTJFTOHFNTZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-32-23-10-4-5-11-24(23)33-17-7-6-16-30-22-9-3-2-8-21(22)29-25(30)18-28-26(31)19-12-14-20(27)15-13-19/h2-5,8-15H,6-7,16-18H2,1H3,(H,28,31).
What are the key properties of 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 508.42 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17009252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).