1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride

C18H25Cl2FN6 — CID 120870159

IUPAC1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride
SMILESCCn1c(CN2CCNCC2c2nccn2C)nc2cc(F)ccc21.Cl.Cl
InChIInChI=1S/C18H23FN6.2ClH/c1-3-25-15-5-4-13(19)10-14(15)22-17(25)12-24-9-6-20-11-16(24)18-21-7-8-23(18)2;;/h4-5,7-8,10,16,20H,3,6,9,11-12H2,1-2H3;2*1H
InChIKeyPUNRSJMGAKOWPT-UHFFFAOYSA-N
MW415.34 g/mol
LogP2.92
Rot. Bonds4

About 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride

1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride (PubChem CID 120870159) has the molecular formula C18H25Cl2FN6 and a molecular weight of 415.34 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride
PubChem CID120870159
Molecular FormulaC18H25Cl2FN6
Molecular Weight415.34 g/mol
Exact Mass414.15
IUPAC Name1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride
SMILESCCn1c(CN2CCNCC2c2nccn2C)nc2cc(F)ccc21.Cl.Cl
InChIInChI=1S/C18H23FN6.2ClH/c1-3-25-15-5-4-13(19)10-14(15)22-17(25)12-24-9-6-20-11-16(24)18-21-7-8-23(18)2;;/h4-5,7-8,10,16,20H,3,6,9,11-12H2,1-2H3;2*1H
InChIKeyPUNRSJMGAKOWPT-UHFFFAOYSA-N
XLogP2.92
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride?
The IUPAC name of 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride (CID 120870159) is 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride.
What is the SMILES notation for 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride?
The canonical SMILES for 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride is CCn1c(CN2CCNCC2c2nccn2C)nc2cc(F)ccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride?
The InChIKey is PUNRSJMGAKOWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6.2ClH/c1-3-25-15-5-4-13(19)10-14(15)22-17(25)12-24-9-6-20-11-16(24)18-21-7-8-23(18)2;;/h4-5,7-8,10,16,20H,3,6,9,11-12H2,1-2H3;2*1H.
What are the key properties of 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride?
1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride has a molecular weight of 415.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride is sourced from PubChem (CID 120870159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).