1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole

C21H27N4+ — CID 7005253

IUPAC1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole
SMILESCCn1c(C[NH+]2CCN(c3ccc(C)cc3)CC2)nc2ccccc21
InChIInChI=1S/C21H26N4/c1-3-25-20-7-5-4-6-19(20)22-21(25)16-23-12-14-24(15-13-23)18-10-8-17(2)9-11-18/h4-11H,3,12-16H2,1-2H3/p+1
InChIKeyAEDDZQXVTPHFCC-UHFFFAOYSA-O
MW335.48 g/mol
LogP2.27
Rot. Bonds4

About 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole

1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole (PubChem CID 7005253) has the molecular formula C21H27N4+ and a molecular weight of 335.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole
PubChem CID7005253
Molecular FormulaC21H27N4+
Molecular Weight335.48 g/mol
Exact Mass335.22
IUPAC Name1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole
SMILESCCn1c(C[NH+]2CCN(c3ccc(C)cc3)CC2)nc2ccccc21
InChIInChI=1S/C21H26N4/c1-3-25-20-7-5-4-6-19(20)22-21(25)16-23-12-14-24(15-13-23)18-10-8-17(2)9-11-18/h4-11H,3,12-16H2,1-2H3/p+1
InChIKeyAEDDZQXVTPHFCC-UHFFFAOYSA-O
XLogP2.27
TPSA25.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(1-butylbenzimidazol-2-yl)methyl]morpholin-4-ium
CID 7366616
1-ethyl-2-[(4-methylphenyl)sulfonylmethyl]benzimidazole
CID 102262987
1-ethyl-2-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]benzimidazole
CID 7304041
(1-ethylbenzimidazol-2-yl)methylazanium chloride
CID 139581059
CID 59065201
CID 59065201
1-(2-ethoxyethyl)-2-[1-(4-methylphenyl)piperidin-4-yl]benzimidazole
CID 141391428
2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole
CID 7022162
1-ethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 62318122
ethane;2-(1-ethylbenzimidazol-2-yl)ethanol
CID 142101886
(1-ethylbenzimidazol-2-yl)methylhydrazine
CID 53275104
2-(1-ethylbenzimidazol-2-yl)acetaldehyde
CID 79753358
1-ethyl-2-pentylbenzimidazole
CID 3463966

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole?
The IUPAC name of 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole (CID 7005253) is 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole.
What is the SMILES notation for 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole?
The canonical SMILES for 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole is CCn1c(C[NH+]2CCN(c3ccc(C)cc3)CC2)nc2ccccc21.
What is the InChIKey of 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole?
The InChIKey is AEDDZQXVTPHFCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4/c1-3-25-20-7-5-4-6-19(20)22-21(25)16-23-12-14-24(15-13-23)18-10-8-17(2)9-11-18/h4-11H,3,12-16H2,1-2H3/p+1.
What are the key properties of 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole?
1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole has a molecular weight of 335.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole is sourced from PubChem (CID 7005253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).