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

C20H22FN3O3 — CID 991070

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3/c21-16-2-4-17(5-3-16)22-20(25)13-24-9-7-23(8-10-24)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2,(H,22,25)
InChIKeyNWSHPWVJEMDBFP-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.31
Rot. Bonds5

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 991070) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID991070
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3/c21-16-2-4-17(5-3-16)22-20(25)13-24-9-7-23(8-10-24)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2,(H,22,25)
InChIKeyNWSHPWVJEMDBFP-UHFFFAOYSA-N
XLogP2.31
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide
CID 9330376
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9126457
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2518924
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022043
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 42643726
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195442
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 991070) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is NWSHPWVJEMDBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-16-2-4-17(5-3-16)22-20(25)13-24-9-7-23(8-10-24)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2,(H,22,25).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 371.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 991070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).