N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

C20H23FN3O3+ — CID 2479284

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22FN3O3/c21-16-2-4-17(5-3-16)24-9-7-23(8-10-24)13-20(25)22-12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2,(H,22,25)/p+1
InChIKeyQUBLOQIMDLIMNH-UHFFFAOYSA-O
MW372.42 g/mol
LogP0.58
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 2479284) has the molecular formula C20H23FN3O3+ and a molecular weight of 372.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID2479284
Molecular FormulaC20H23FN3O3+
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22FN3O3/c21-16-2-4-17(5-3-16)24-9-7-23(8-10-24)13-20(25)22-12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2,(H,22,25)/p+1
InChIKeyQUBLOQIMDLIMNH-UHFFFAOYSA-O
XLogP0.58
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 8583734
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2107445
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390491
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 4879686
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 2479284) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is QUBLOQIMDLIMNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3O3/c21-16-2-4-17(5-3-16)24-9-7-23(8-10-24)13-20(25)22-12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2,(H,22,25)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 372.42 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2479284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).