2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole

C22H24N2 — CID 91317222

IUPAC2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole
SMILESCCCn1c(C#Cc2ccc(CC(C)C)cc2)nc2ccccc21
InChIInChI=1S/C22H24N2/c1-4-15-24-21-8-6-5-7-20(21)23-22(24)14-13-18-9-11-19(12-10-18)16-17(2)3/h5-12,17H,4,15-16H2,1-3H3
InChIKeyOVRPKQOIFVLYPD-UHFFFAOYSA-N
MW316.45 g/mol
LogP5.04
Rot. Bonds4

About 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole

2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole (PubChem CID 91317222) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole.

Molecular Properties

Compound Name2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole
PubChem CID91317222
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole
SMILESCCCn1c(C#Cc2ccc(CC(C)C)cc2)nc2ccccc21
InChIInChI=1S/C22H24N2/c1-4-15-24-21-8-6-5-7-20(21)23-22(24)14-13-18-9-11-19(12-10-18)16-17(2)3/h5-12,17H,4,15-16H2,1-3H3
InChIKeyOVRPKQOIFVLYPD-UHFFFAOYSA-N
XLogP5.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 7011097
2-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-1-nonylbenzimidazole
CID 94366022
1-hexyl-2-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 7005495
1-heptyl-2-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 94366017
1-hexyl-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 3851676
1-butyl-2-(2-methylpropyl)benzimidazole
CID 4004972
1-methyl-2-(2-phenylethynyl)benzimidazole
CID 11207013
1-methyl-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 5130379
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
N,3,3-trimethyl-1-(1-propylbenzimidazol-2-yl)pentan-2-amine
CID 105007167
3-methoxy-1-(1-propylbenzimidazol-2-yl)butan-2-ol
CID 79753547
2-(4-bromo-2-methylpentyl)-1-propylbenzimidazole
CID 79751264

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole?
The IUPAC name of 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole (CID 91317222) is 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole.
What is the SMILES notation for 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole?
The canonical SMILES for 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole is CCCn1c(C#Cc2ccc(CC(C)C)cc2)nc2ccccc21.
What is the InChIKey of 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole?
The InChIKey is OVRPKQOIFVLYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-4-15-24-21-8-6-5-7-20(21)23-22(24)14-13-18-9-11-19(12-10-18)16-17(2)3/h5-12,17H,4,15-16H2,1-3H3.
What are the key properties of 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole?
2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole has a molecular weight of 316.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylpropyl)phenyl]ethynyl]-1-propylbenzimidazole is sourced from PubChem (CID 91317222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).