1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole

C21H24N2 — CID 84571658

IUPAC1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole
SMILESC=CCCn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C21H24N2/c1-5-6-15-23-19-10-8-7-9-18(19)22-20(23)16-11-13-17(14-12-16)21(2,3)4/h5,7-14H,1,6,15H2,2-4H3
InChIKeyONRDOLOZTCACCH-UHFFFAOYSA-N
MW304.44 g/mol
LogP5.58
Rot. Bonds4

About 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole

1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole (PubChem CID 84571658) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole.

Molecular Properties

Compound Name1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole
PubChem CID84571658
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole
SMILESC=CCCn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C21H24N2/c1-5-6-15-23-19-10-8-7-9-18(19)22-20(23)16-11-13-17(14-12-16)21(2,3)4/h5,7-14H,1,6,15H2,2-4H3
InChIKeyONRDOLOZTCACCH-UHFFFAOYSA-N
XLogP5.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-1-prop-2-enylbenzimidazole
CID 84571434
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]ethanol
CID 82149276
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl acetate
CID 146365673
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497
3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propane-1,2-diol
CID 84571502
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole
CID 84571493
2-[2-[4-[1-(2-hydroxyethyl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]ethanol
CID 174213303
2-(4-ethylphenyl)-1-prop-2-enylbenzimidazole
CID 169224537
1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one
CID 84571654

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole?
The IUPAC name of 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole (CID 84571658) is 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole.
What is the SMILES notation for 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole?
The canonical SMILES for 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole is C=CCCn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21.
What is the InChIKey of 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole?
The InChIKey is ONRDOLOZTCACCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c1-5-6-15-23-19-10-8-7-9-18(19)22-20(23)16-11-13-17(14-12-16)21(2,3)4/h5,7-14H,1,6,15H2,2-4H3.
What are the key properties of 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole?
1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole has a molecular weight of 304.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2-(4-tert-butylphenyl)benzimidazole is sourced from PubChem (CID 84571658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).