6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole

C21H27N3 — CID 142677705

IUPAC6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole
SMILESCCCCCCCc1ccc(-c2nc3ccc(CC)cc3[nH]2)nc1
InChIInChI=1S/C21H27N3/c1-3-5-6-7-8-9-17-11-13-19(22-15-17)21-23-18-12-10-16(4-2)14-20(18)24-21/h10-15H,3-9H2,1-2H3,(H,23,24)
InChIKeyVICFYEHULDTCLE-UHFFFAOYSA-N
MW321.47 g/mol
LogP5.70
Rot. Bonds8

About 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole

6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole (PubChem CID 142677705) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole
PubChem CID142677705
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole
SMILESCCCCCCCc1ccc(-c2nc3ccc(CC)cc3[nH]2)nc1
InChIInChI=1S/C21H27N3/c1-3-5-6-7-8-9-17-11-13-19(22-15-17)21-23-18-12-10-16(4-2)14-20(18)24-21/h10-15H,3-9H2,1-2H3,(H,23,24)
InChIKeyVICFYEHULDTCLE-UHFFFAOYSA-N
XLogP5.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909124
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180
2-(5-decyl-2-pyridinyl)-1H-indole
CID 150354876
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
[2-(5-fluoro-2-pyridinyl)-3H-benzimidazol-5-yl]methanamine
CID 113436420
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
2-(6-ethyl-1H-benzimidazol-2-yl)benzene-1,3-diol
CID 136813316
3-heptyl-6-(5-heptyl-2-pyridinyl)pyridazine
CID 22412973
2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine
CID 22412878

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole?
The IUPAC name of 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole (CID 142677705) is 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole.
What is the SMILES notation for 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole?
The canonical SMILES for 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole is CCCCCCCc1ccc(-c2nc3ccc(CC)cc3[nH]2)nc1.
What is the InChIKey of 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole?
The InChIKey is VICFYEHULDTCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-3-5-6-7-8-9-17-11-13-19(22-15-17)21-23-18-12-10-16(4-2)14-20(18)24-21/h10-15H,3-9H2,1-2H3,(H,23,24).
What are the key properties of 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole?
6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole has a molecular weight of 321.47 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(5-heptyl-2-pyridinyl)-1H-benzimidazole is sourced from PubChem (CID 142677705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).