3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide

C28H24BrN3O2 — CID 17008150

IUPAC3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc2ccccc2n1CCCOc1cccc2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C28H24BrN3O2/c29-22-11-5-10-21(18-22)28(33)30-19-27-31-24-13-3-4-14-25(24)32(27)16-7-17-34-26-15-6-9-20-8-1-2-12-23(20)26/h1-6,8-15,18H,7,16-17,19H2,(H,30,33)
InChIKeyYLKDFLSKIMOTGF-UHFFFAOYSA-N
MW514.42 g/mol
LogP6.35
Rot. Bonds8

About 3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide

3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide (PubChem CID 17008150) has the molecular formula C28H24BrN3O2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
PubChem CID17008150
Molecular FormulaC28H24BrN3O2
Molecular Weight514.42 g/mol
Exact Mass513.11
IUPAC Name3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc2ccccc2n1CCCOc1cccc2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C28H24BrN3O2/c29-22-11-5-10-21(18-22)28(33)30-19-27-31-24-13-3-4-14-25(24)32(27)16-7-17-34-26-15-6-9-20-8-1-2-12-23(20)26/h1-6,8-15,18H,7,16-17,19H2,(H,30,33)
InChIKeyYLKDFLSKIMOTGF-UHFFFAOYSA-N
XLogP6.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 56.35
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

4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17009240
3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008145
3-bromo-N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977819
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007329
4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009226
3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008170
N-[[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007322
3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008118
3-bromo-N-[2-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16977834
3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976917
4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009252
3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990669

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide (CID 17008150) is 3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide is O=C(NCc1nc2ccccc2n1CCCOc1cccc2ccccc12)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide?
The InChIKey is YLKDFLSKIMOTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O2/c29-22-11-5-10-21(18-22)28(33)30-19-27-31-24-13-3-4-14-25(24)32(27)16-7-17-34-26-15-6-9-20-8-1-2-12-23(20)26/h1-6,8-15,18H,7,16-17,19H2,(H,30,33).
What are the key properties of 3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide?
3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide has a molecular weight of 514.42 g/mol, XLogP of 6.35, 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-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17008150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).