1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium

C20H27FN2O2+2 — CID 6941232

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](Cc3ccccc3F)CC2)c1OC
InChIInChI=1S/C20H25FN2O2/c1-24-19-9-5-7-17(20(19)25-2)15-23-12-10-22(11-13-23)14-16-6-3-4-8-18(16)21/h3-9H,10-15H2,1-2H3/p+2
InChIKeyQZSABIVRCYSDNT-UHFFFAOYSA-P
MW346.45 g/mol
LogP0.33
Rot. Bonds6

About 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium

1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium (PubChem CID 6941232) has the molecular formula C20H27FN2O2+2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
PubChem CID6941232
Molecular FormulaC20H27FN2O2+2
Molecular Weight346.45 g/mol
Exact Mass346.20
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](Cc3ccccc3F)CC2)c1OC
InChIInChI=1S/C20H25FN2O2/c1-24-19-9-5-7-17(20(19)25-2)15-23-12-10-22(11-13-23)14-16-6-3-4-8-18(16)21/h3-9H,10-15H2,1-2H3/p+2
InChIKeyQZSABIVRCYSDNT-UHFFFAOYSA-P
XLogP0.33
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755145
1-[(2-fluorophenyl)methyl]azepan-1-ium
CID 7439813
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium (CID 6941232) is 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium is COc1cccc(C[NH+]2CC[NH+](Cc3ccccc3F)CC2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium?
The InChIKey is QZSABIVRCYSDNT-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25FN2O2/c1-24-19-9-5-7-17(20(19)25-2)15-23-12-10-22(11-13-23)14-16-6-3-4-8-18(16)21/h3-9H,10-15H2,1-2H3/p+2.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium?
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium has a molecular weight of 346.45 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6941232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).