[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium

C24H30FN3O3+2 — CID 8906548

IUPAC[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H28FN3O3/c25-20-4-1-18(2-5-20)15-28(21-6-7-21)16-24(29)27-11-9-26(10-12-27)14-19-3-8-22-23(13-19)31-17-30-22/h1-5,8,13,21H,6-7,9-12,14-17H2/p+2
InChIKeyPHSFHOUBZGUMHN-UHFFFAOYSA-P
MW427.52 g/mol
LogP0.03
Rot. Bonds7

About [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 8906548) has the molecular formula C24H30FN3O3+2 and a molecular weight of 427.52 g/mol. Its IUPAC name is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
PubChem CID8906548
Molecular FormulaC24H30FN3O3+2
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H28FN3O3/c25-20-4-1-18(2-5-20)15-28(21-6-7-21)16-24(29)27-11-9-26(10-12-27)14-19-3-8-22-23(13-19)31-17-30-22/h1-5,8,13,21H,6-7,9-12,14-17H2/p+2
InChIKeyPHSFHOUBZGUMHN-UHFFFAOYSA-P
XLogP0.03
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787168
trans-(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate
CID 7645892
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium
CID 8924305
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
(1S,2R,3S,4S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21311416
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium (CID 8906548) is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium is O=C(C[NH+](Cc1ccc(F)cc1)C1CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is PHSFHOUBZGUMHN-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H28FN3O3/c25-20-4-1-18(2-5-20)15-28(21-6-7-21)16-24(29)27-11-9-26(10-12-27)14-19-3-8-22-23(13-19)31-17-30-22/h1-5,8,13,21H,6-7,9-12,14-17H2/p+2.
What are the key properties of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium?
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 427.52 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8906548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).