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

C28H24BrN3O2 — CID 17009240

IUPAC4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc2ccccc2n1CCCOc1cccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrN3O2/c29-22-15-13-21(14-16-22)28(33)30-19-27-31-24-10-3-4-11-25(24)32(27)17-6-18-34-26-12-5-8-20-7-1-2-9-23(20)26/h1-5,7-16H,6,17-19H2,(H,30,33)
InChIKeyXUZRPSBWRXAITQ-UHFFFAOYSA-N
MW514.42 g/mol
LogP6.35
Rot. Bonds8

About 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide

4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide (PubChem CID 17009240) has the molecular formula C28H24BrN3O2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
PubChem CID17009240
Molecular FormulaC28H24BrN3O2
Molecular Weight514.42 g/mol
Exact Mass513.11
IUPAC Name4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc2ccccc2n1CCCOc1cccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C28H24BrN3O2/c29-22-15-13-21(14-16-22)28(33)30-19-27-31-24-10-3-4-11-25(24)32(27)17-6-18-34-26-12-5-8-20-7-1-2-9-23(20)26/h1-5,7-16H,6,17-19H2,(H,30,33)
InChIKeyXUZRPSBWRXAITQ-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

3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17008150
4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009226
4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009252
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-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009200
4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009251
4-bromo-N-[[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009190
4-bromo-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17009267
N-[[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]methyl]acetamide
CID 17005950
N-[[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide
CID 16966571
4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009224

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide (CID 17009240) is 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide is O=C(NCc1nc2ccccc2n1CCCOc1cccc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide?
The InChIKey is XUZRPSBWRXAITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O2/c29-22-15-13-21(14-16-22)28(33)30-19-27-31-24-10-3-4-11-25(24)32(27)17-6-18-34-26-12-5-8-20-7-1-2-9-23(20)26/h1-5,7-16H,6,17-19H2,(H,30,33).
What are the key properties of 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide?
4-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 4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17009240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).