3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

C26H25BrClN3O2 — CID 17008170

IUPAC3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESCc1cc(OCCCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C26H25BrClN3O2/c1-18-15-21(11-12-22(18)28)33-14-5-4-13-31-24-10-3-2-9-23(24)30-25(31)17-29-26(32)19-7-6-8-20(27)16-19/h2-3,6-12,15-16H,4-5,13-14,17H2,1H3,(H,29,32)
InChIKeyFJTPQILNUOHNEN-UHFFFAOYSA-N
MW526.86 g/mol
LogP6.55
Rot. Bonds9

About 3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17008170) has the molecular formula C26H25BrClN3O2 and a molecular weight of 526.86 g/mol. Its IUPAC name is 3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17008170
Molecular FormulaC26H25BrClN3O2
Molecular Weight526.86 g/mol
Exact Mass525.08
IUPAC Name3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESCc1cc(OCCCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C26H25BrClN3O2/c1-18-15-21(11-12-22(18)28)33-14-5-4-13-31-24-10-3-2-9-23(24)30-25(31)17-29-26(32)19-7-6-8-20(27)16-19/h2-3,6-12,15-16H,4-5,13-14,17H2,1H3,(H,29,32)
InChIKeyFJTPQILNUOHNEN-UHFFFAOYSA-N
XLogP6.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008145
N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]butanamide
CID 16968960
3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008118
3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008370
3-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007362
3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008119
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-methoxybenzamide
CID 17008010
3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17008150
N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965643
3-chloro-N-[[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008310
4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977495
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965970

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (CID 17008170) is 3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is Cc1cc(OCCCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)ccc1Cl.
What is the InChIKey of 3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is FJTPQILNUOHNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClN3O2/c1-18-15-21(11-12-22(18)28)33-14-5-4-13-31-24-10-3-2-9-23(24)30-25(31)17-29-26(32)19-7-6-8-20(27)16-19/h2-3,6-12,15-16H,4-5,13-14,17H2,1H3,(H,29,32).
What are the key properties of 3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 526.86 g/mol, XLogP of 6.55, 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-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17008170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).