1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine

C19H21FN2O3 — CID 3398126

IUPAC1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(F)cc1C(c1ccc2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C19H21FN2O3/c1-23-16-5-3-14(20)11-15(16)19(22-8-6-21-7-9-22)13-2-4-17-18(10-13)25-12-24-17/h2-5,10-11,19,21H,6-9,12H2,1H3
InChIKeyLXQPKYOAJGQAGU-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.56
Rot. Bonds4

About 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine

1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine (PubChem CID 3398126) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
PubChem CID3398126
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(F)cc1C(c1ccc2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C19H21FN2O3/c1-23-16-5-3-14(20)11-15(16)19(22-8-6-21-7-9-22)13-2-4-17-18(10-13)25-12-24-17/h2-5,10-11,19,21H,6-9,12H2,1H3
InChIKeyLXQPKYOAJGQAGU-UHFFFAOYSA-N
XLogP2.56
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3817193
1-[(3,5-dimethylphenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 4202298
1-[(5-fluoro-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 4538369
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
1-[1,3-benzodioxol-5-yl-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3275679
1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3820279
1-[1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methyl]piperazine
CID 3927305
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171164703
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(2,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 5234749

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine (CID 3398126) is 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine is COc1ccc(F)cc1C(c1ccc2c(c1)OCO2)N1CCNCC1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine?
The InChIKey is LXQPKYOAJGQAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-23-16-5-3-14(20)11-15(16)19(22-8-6-21-7-9-22)13-2-4-17-18(10-13)25-12-24-17/h2-5,10-11,19,21H,6-9,12H2,1H3.
What are the key properties of 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine?
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine has a molecular weight of 344.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3398126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).