6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole

C20H19N3 — CID 144601474

IUPAC6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole
SMILESCc1ccc(C#Cc2ccc3nc(C4CCCN4)[nH]c3c2)cc1
InChIInChI=1S/C20H19N3/c1-14-4-6-15(7-5-14)8-9-16-10-11-17-19(13-16)23-20(22-17)18-3-2-12-21-18/h4-7,10-11,13,18,21H,2-3,12H2,1H3,(H,22,23)
InChIKeyGJGBESQCZKHPCN-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.70
Rot. Bonds1

About 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole

6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole (PubChem CID 144601474) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole
PubChem CID144601474
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole
SMILESCc1ccc(C#Cc2ccc3nc(C4CCCN4)[nH]c3c2)cc1
InChIInChI=1S/C20H19N3/c1-14-4-6-15(7-5-14)8-9-16-10-11-17-19(13-16)23-20(22-17)18-3-2-12-21-18/h4-7,10-11,13,18,21H,2-3,12H2,1H3,(H,22,23)
InChIKeyGJGBESQCZKHPCN-UHFFFAOYSA-N
XLogP3.70
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-6-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazole
CID 58384734
6-methoxy-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 83857632
6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
CID 68575123
2-[(2S)-pyrrolidin-2-yl]-6-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazole
CID 59236993
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 67062568
5,6-dimethyl-2-piperidin-2-yl-1H-benzimidazole
CID 62336920
tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 143939555
5-fluoro-6-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 83857633
2-[(2S)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040
2-[(2S)-pyrrolidin-2-yl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 86637332
6-chloro-2-pyrrolidin-2-yl-1H-benzimidazole;sulfuric acid;hydrate
CID 76851545
2,3-bis(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)quinoline
CID 175282242

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole?
The IUPAC name of 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole (CID 144601474) is 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole.
What is the SMILES notation for 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole?
The canonical SMILES for 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole is Cc1ccc(C#Cc2ccc3nc(C4CCCN4)[nH]c3c2)cc1.
What is the InChIKey of 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole?
The InChIKey is GJGBESQCZKHPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-14-4-6-15(7-5-14)8-9-16-10-11-17-19(13-16)23-20(22-17)18-3-2-12-21-18/h4-7,10-11,13,18,21H,2-3,12H2,1H3,(H,22,23).
What are the key properties of 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole?
6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole has a molecular weight of 301.39 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylphenyl)ethynyl]-2-pyrrolidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 144601474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).