4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide

C24H30BrN3O — CID 17009314

IUPAC4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide
SMILESCCCCCCCCn1c(C(C)NC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C24H30BrN3O/c1-3-4-5-6-7-10-17-28-22-12-9-8-11-21(22)27-23(28)18(2)26-24(29)19-13-15-20(25)16-14-19/h8-9,11-16,18H,3-7,10,17H2,1-2H3,(H,26,29)
InChIKeyVAZFUPDPPQHWFO-UHFFFAOYSA-N
MW456.43 g/mol
LogP6.65
Rot. Bonds10

About 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide

4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide (PubChem CID 17009314) has the molecular formula C24H30BrN3O and a molecular weight of 456.43 g/mol. Its IUPAC name is 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide
PubChem CID17009314
Molecular FormulaC24H30BrN3O
Molecular Weight456.43 g/mol
Exact Mass455.16
IUPAC Name4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide
SMILESCCCCCCCCn1c(C(C)NC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C24H30BrN3O/c1-3-4-5-6-7-10-17-28-22-12-9-8-11-21(22)27-23(28)18(2)26-24(29)19-13-15-20(25)16-14-19/h8-9,11-16,18H,3-7,10,17H2,1-2H3,(H,26,29)
InChIKeyVAZFUPDPPQHWFO-UHFFFAOYSA-N
XLogP6.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 56.65
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-[1-(1-heptylbenzimidazol-2-yl)ethyl]-4-methoxybenzamide
CID 17009628
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 16965375
N-[1-(1-nonylbenzimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 16965377
4-bromo-N-[1-[1-(2-ethoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009430
N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
CID 17009321
N-[1-(1-undecylbenzimidazol-2-yl)ethyl]propanamide
CID 16968572
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 17009937
3,4-dimethoxy-N-[1-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 17009941
4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009403
4-bromo-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009417
N-[(1R)-1-(1-pentylbenzimidazol-2-yl)ethyl]acetamide
CID 7023918
4-bromo-N-[1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 17009306

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide (CID 17009314) is 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide is CCCCCCCCn1c(C(C)NC(=O)c2ccc(Br)cc2)nc2ccccc21.
What is the InChIKey of 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide?
The InChIKey is VAZFUPDPPQHWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O/c1-3-4-5-6-7-10-17-28-22-12-9-8-11-21(22)27-23(28)18(2)26-24(29)19-13-15-20(25)16-14-19/h8-9,11-16,18H,3-7,10,17H2,1-2H3,(H,26,29).
What are the key properties of 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide?
4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide has a molecular weight of 456.43 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 17009314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).