2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole

C17H22N4O — CID 3071000

IUPAC2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole
SMILESC#CCOCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIInChI=1S/C17H22N4O/c1-3-13-22-14-12-21-16-7-5-4-6-15(16)18-17(21)20-10-8-19(2)9-11-20/h1,4-7H,8-14H2,2H3
InChIKeyHWAPLEOLHGTJGJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.44
Rot. Bonds5

About 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole

2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole (PubChem CID 3071000) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole
PubChem CID3071000
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole
SMILESC#CCOCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIInChI=1S/C17H22N4O/c1-3-13-22-14-12-21-16-7-5-4-6-15(16)18-17(21)20-10-8-19(2)9-11-20/h1,4-7H,8-14H2,2H3
InChIKeyHWAPLEOLHGTJGJ-UHFFFAOYSA-N
XLogP1.44
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole (CID 3071000) is 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole is C#CCOCCn1c(N2CCN(C)CC2)nc2ccccc21.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole?
The InChIKey is HWAPLEOLHGTJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-13-22-14-12-21-16-7-5-4-6-15(16)18-17(21)20-10-8-19(2)9-11-20/h1,4-7H,8-14H2,2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole?
2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole has a molecular weight of 298.39 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole is sourced from PubChem (CID 3071000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).