N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide

C20H22FN3O4 — CID 9330376

IUPACN-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2cc3c(cc2O)OCO3)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4/c21-15-1-3-16(4-2-15)22-20(26)12-24-7-5-23(6-8-24)11-14-9-18-19(10-17(14)25)28-13-27-18/h1-4,9-10,25H,5-8,11-13H2,(H,22,26)
InChIKeyWVQNDWGMJIAWFB-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.02
Rot. Bonds5

About N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 9330376) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide
PubChem CID9330376
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC NameN-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2cc3c(cc2O)OCO3)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O4/c21-15-1-3-16(4-2-15)22-20(26)12-24-7-5-23(6-8-24)11-14-9-18-19(10-17(14)25)28-13-27-18/h1-4,9-10,25H,5-8,11-13H2,(H,22,26)
InChIKeyWVQNDWGMJIAWFB-UHFFFAOYSA-N
XLogP2.02
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9126457
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022043
N-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetamide
CID 43815899
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
N-(4-fluorophenyl)-2-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 45281436
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195587

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide (CID 9330376) is N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2cc3c(cc2O)OCO3)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is WVQNDWGMJIAWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c21-15-1-3-16(4-2-15)22-20(26)12-24-7-5-23(6-8-24)11-14-9-18-19(10-17(14)25)28-13-27-18/h1-4,9-10,25H,5-8,11-13H2,(H,22,26).
What are the key properties of N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 387.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9330376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).