1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium

C17H24FN4+ — CID 7177663

IUPAC1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESCCc1nc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(C)[nH]1
InChIInChI=1S/C17H23FN4/c1-3-17-19-13(2)16(20-17)12-21-8-10-22(11-9-21)15-6-4-14(18)5-7-15/h4-7H,3,8-12H2,1-2H3,(H,19,20)/p+1
InChIKeyBRAKBERKIDJPOM-UHFFFAOYSA-O
MW303.41 g/mol
LogP1.32
Rot. Bonds4

About 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium

1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (PubChem CID 7177663) has the molecular formula C17H24FN4+ and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
PubChem CID7177663
Molecular FormulaC17H24FN4+
Molecular Weight303.41 g/mol
Exact Mass303.20
IUPAC Name1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESCCc1nc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(C)[nH]1
InChIInChI=1S/C17H23FN4/c1-3-17-19-13(2)16(20-17)12-21-8-10-22(11-9-21)15-6-4-14(18)5-7-15/h4-7H,3,8-12H2,1-2H3,(H,19,20)/p+1
InChIKeyBRAKBERKIDJPOM-UHFFFAOYSA-O
XLogP1.32
TPSA36.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (CID 7177663) is 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium is CCc1nc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(C)[nH]1.
What is the InChIKey of 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The InChIKey is BRAKBERKIDJPOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23FN4/c1-3-17-19-13(2)16(20-17)12-21-8-10-22(11-9-21)15-6-4-14(18)5-7-15/h4-7H,3,8-12H2,1-2H3,(H,19,20)/p+1.
What are the key properties of 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium has a molecular weight of 303.41 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 7177663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).