1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine

C30H35FN2O3 — CID 46068902

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine
SMILESCC(C)c1cccc(OC(CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2F)c1
InChIInChI=1S/C30H35FN2O3/c1-22(2)24-6-5-7-25(19-24)36-28(26-8-3-4-9-27(26)31)12-13-32-14-16-33(17-15-32)20-23-10-11-29-30(18-23)35-21-34-29/h3-11,18-19,22,28H,12-17,20-21H2,1-2H3
InChIKeyWROIVIGEUVAQPR-UHFFFAOYSA-N
MW490.62 g/mol
LogP6.01
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine (PubChem CID 46068902) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine
PubChem CID46068902
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine
SMILESCC(C)c1cccc(OC(CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2F)c1
InChIInChI=1S/C30H35FN2O3/c1-22(2)24-6-5-7-25(19-24)36-28(26-8-3-4-9-27(26)31)12-13-32-14-16-33(17-15-32)20-23-10-11-29-30(18-23)35-21-34-29/h3-11,18-19,22,28H,12-17,20-21H2,1-2H3
InChIKeyWROIVIGEUVAQPR-UHFFFAOYSA-N
XLogP6.01
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 51113622
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43885330
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
4-[3-(1,3-benzodioxol-5-yloxy)-3-(3-methoxyphenyl)propyl]morpholine
CID 42867823
1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine
CID 93000836
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8559413
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
CID 101093529
1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine
CID 42867967
3-(benzhydryloxymethyl)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidine
CID 19004211
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine
CID 42867943
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
CID 1447600

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine (CID 46068902) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine is CC(C)c1cccc(OC(CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2F)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine?
The InChIKey is WROIVIGEUVAQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-22(2)24-6-5-7-25(19-24)36-28(26-8-3-4-9-27(26)31)12-13-32-14-16-33(17-15-32)20-23-10-11-29-30(18-23)35-21-34-29/h3-11,18-19,22,28H,12-17,20-21H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine has a molecular weight of 490.62 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine is sourced from PubChem (CID 46068902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).