3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide

C35H52BrN3O — CID 16983316

IUPAC3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
SMILESCCCCCCCCCCCCCCCCCCn1c(CCCNC(=O)c2cccc(Br)c2)nc2ccccc21
InChIInChI=1S/C35H52BrN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-39-33-25-18-17-24-32(33)38-34(39)26-21-27-37-35(40)30-22-20-23-31(36)29-30/h17-18,20,22-25,29H,2-16,19,21,26-28H2,1H3,(H,37,40)
InChIKeyAFWLSUTXNQAAFS-UHFFFAOYSA-N
MW610.73 g/mol
LogP10.42
Rot. Bonds22

About 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide

3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide (PubChem CID 16983316) has the molecular formula C35H52BrN3O and a molecular weight of 610.73 g/mol. Its IUPAC name is 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
PubChem CID16983316
Molecular FormulaC35H52BrN3O
Molecular Weight610.73 g/mol
Exact Mass609.33
IUPAC Name3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
SMILESCCCCCCCCCCCCCCCCCCn1c(CCCNC(=O)c2cccc(Br)c2)nc2ccccc21
InChIInChI=1S/C35H52BrN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-39-33-25-18-17-24-32(33)38-34(39)26-21-27-37-35(40)30-22-20-23-31(36)29-30/h17-18,20,22-25,29H,2-16,19,21,26-28H2,1H3,(H,37,40)
InChIKeyAFWLSUTXNQAAFS-UHFFFAOYSA-N
XLogP10.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1-heptylbenzimidazol-2-yl)propyl]-3-methylbenzamide
CID 16983150
N-[3-(1-undecylbenzimidazol-2-yl)propyl]benzamide
CID 16982202
3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983472
3-bromo-N-[3-[1-(3-phenylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 16983344
3-bromo-N-[5-(1-ethylbenzimidazol-2-yl)pentyl]benzamide
CID 16990563
3-methyl-N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16990259
N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16989287
3-bromo-N-[3-(1-methylbenzimidazol-2-yl)propyl]benzamide
CID 16983297
3-bromo-N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990672
4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide
CID 16984261
N-[2-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 16975728
3-chloro-N-[2-(1-decylbenzimidazol-2-yl)ethyl]benzamide
CID 16977909

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide (CID 16983316) is 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide is CCCCCCCCCCCCCCCCCCn1c(CCCNC(=O)c2cccc(Br)c2)nc2ccccc21.
What is the InChIKey of 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide?
The InChIKey is AFWLSUTXNQAAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52BrN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-39-33-25-18-17-24-32(33)38-34(39)26-21-27-37-35(40)30-22-20-23-31(36)29-30/h17-18,20,22-25,29H,2-16,19,21,26-28H2,1H3,(H,37,40).
What are the key properties of 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide?
3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide has a molecular weight of 610.73 g/mol, XLogP of 10.42, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide is sourced from PubChem (CID 16983316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).