N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide

C16H13BrIN3O — CID 34258206

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1cc(Br)ccc1I
InChIInChI=1S/C16H13BrIN3O/c17-10-5-6-12(18)11(9-10)16(22)19-8-7-15-20-13-3-1-2-4-14(13)21-15/h1-6,9H,7-8H2,(H,19,22)(H,20,21)
InChIKeyPCSPQNFJQXCCLB-UHFFFAOYSA-N
MW470.11 g/mol
LogP3.90
Rot. Bonds4

About N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide (PubChem CID 34258206) has the molecular formula C16H13BrIN3O and a molecular weight of 470.11 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide
PubChem CID34258206
Molecular FormulaC16H13BrIN3O
Molecular Weight470.11 g/mol
Exact Mass468.93
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)c1cc(Br)ccc1I
InChIInChI=1S/C16H13BrIN3O/c17-10-5-6-12(18)11(9-10)16(22)19-8-7-15-20-13-3-1-2-4-14(13)21-15/h1-6,9H,7-8H2,(H,19,22)(H,20,21)
InChIKeyPCSPQNFJQXCCLB-UHFFFAOYSA-N
XLogP3.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.11
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-bromo-N-[2-(2-fluorophenyl)ethyl]-2-iodobenzamide
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4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
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CID 47293402
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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide (CID 34258206) is N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide is O=C(NCCc1nc2ccccc2[nH]1)c1cc(Br)ccc1I.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide?
The InChIKey is PCSPQNFJQXCCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrIN3O/c17-10-5-6-12(18)11(9-10)16(22)19-8-7-15-20-13-3-1-2-4-14(13)21-15/h1-6,9H,7-8H2,(H,19,22)(H,20,21).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide has a molecular weight of 470.11 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-iodobenzamide is sourced from PubChem (CID 34258206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).