1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine

C23H29FN2O4 — CID 71508741

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine
SMILESFCCOCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H29FN2O4/c24-7-12-27-13-14-28-21-4-1-19(2-5-21)16-25-8-10-26(11-9-25)17-20-3-6-22-23(15-20)30-18-29-22/h1-6,15H,7-14,16-18H2
InChIKeyZNQVUDLUHWGACJ-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.10
Rot. Bonds10

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine (PubChem CID 71508741) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine
PubChem CID71508741
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine
SMILESFCCOCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H29FN2O4/c24-7-12-27-13-14-28-21-4-1-19(2-5-21)16-25-8-10-26(11-9-25)17-20-3-6-22-23(15-20)30-18-29-22/h1-6,15H,7-14,16-18H2
InChIKeyZNQVUDLUHWGACJ-UHFFFAOYSA-N
XLogP3.10
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Zamifenacin
CID 3086618
1-Piperonylpiperazine
CID 94426
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CID 30974
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CID 5370189
Pifarnine
CID 6436032
1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
CID 198798
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-bromobenzyl)piperazine
CID 1126291
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-acetamide
CID 862174
1-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
2-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 2163740
1-[(1,3-Benzodioxol-5-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 2809866
4-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-piperazinecarbothioamide
CID 1264336

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine (CID 71508741) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine is FCCOCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine?
The InChIKey is ZNQVUDLUHWGACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c24-7-12-27-13-14-28-21-4-1-19(2-5-21)16-25-8-10-26(11-9-25)17-20-3-6-22-23(15-20)30-18-29-22/h1-6,15H,7-14,16-18H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine has a molecular weight of 416.49 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-[2-(2-fluoroethoxy)ethoxy]phenyl]methyl]piperazine is sourced from PubChem (CID 71508741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).