1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole

C16H25N4O+ — CID 19800100

IUPAC1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole
SMILESCCOCCn1c([N+]2(C)CCNCC2)nc2ccccc21
InChIInChI=1S/C16H25N4O/c1-3-21-13-10-19-15-7-5-4-6-14(15)18-16(19)20(2)11-8-17-9-12-20/h4-7,17H,3,8-13H2,1-2H3/q+1
InChIKeyFVNPTEZKYRRUAM-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.61
Rot. Bonds5

About 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole

1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole (PubChem CID 19800100) has the molecular formula C16H25N4O+ and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole
PubChem CID19800100
Molecular FormulaC16H25N4O+
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Name1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole
SMILESCCOCCn1c([N+]2(C)CCNCC2)nc2ccccc21
InChIInChI=1S/C16H25N4O/c1-3-21-13-10-19-15-7-5-4-6-14(15)18-16(19)20(2)11-8-17-9-12-20/h4-7,17H,3,8-13H2,1-2H3/q+1
InChIKeyFVNPTEZKYRRUAM-UHFFFAOYSA-N
XLogP1.61
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 3326466
8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide
CID 10836708
8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane
CID 10812202
1-(2-ethoxyethyl)-2-(4-methoxyphenyl)benzimidazole
CID 3507993
1-cyclopropyl-4-[1-(2-ethoxyethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 16965168
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 3219
(S)-[1-(2-ethoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 6998450
4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1-ethylpyrrolidin-2-one
CID 17002489
2-(2-benzylpiperidin-4-yl)oxy-1-(2-ethoxyethyl)benzimidazole
CID 18687548
N-[2-[1-(2-ethoxyethyl)benzimidazol-2-yl]ethyl]propanamide
CID 16974362
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
2-[[4-(chloromethyl)phenoxy]methyl]-1-(2-ethoxyethyl)benzimidazole
CID 70113912

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole?
The IUPAC name of 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole (CID 19800100) is 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole?
The canonical SMILES for 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole is CCOCCn1c([N+]2(C)CCNCC2)nc2ccccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole?
The InChIKey is FVNPTEZKYRRUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N4O/c1-3-21-13-10-19-15-7-5-4-6-14(15)18-16(19)20(2)11-8-17-9-12-20/h4-7,17H,3,8-13H2,1-2H3/q+1.
What are the key properties of 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole?
1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole has a molecular weight of 289.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole is sourced from PubChem (CID 19800100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).