1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

C23H34N2O4+2 — CID 9127804

IUPAC1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCCOc1ccccc1C[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C23H32N2O4/c1-5-29-20-9-7-6-8-18(20)16-24-12-14-25(15-13-24)17-19-10-11-21(26-2)23(28-4)22(19)27-3/h6-11H,5,12-17H2,1-4H3/p+2
InChIKeyHADAWDBBAUGQNL-UHFFFAOYSA-P
MW402.54 g/mol
LogP0.59
Rot. Bonds9

About 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 9127804) has the molecular formula C23H34N2O4+2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID9127804
Molecular FormulaC23H34N2O4+2
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCCOc1ccccc1C[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C23H32N2O4/c1-5-29-20-9-7-6-8-18(20)16-24-12-14-25(15-13-24)17-19-10-11-21(26-2)23(28-4)22(19)27-3/h6-11H,5,12-17H2,1-4H3/p+2
InChIKeyHADAWDBBAUGQNL-UHFFFAOYSA-P
XLogP0.59
TPSA45.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127805
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 9127804) is 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is CCOc1ccccc1C[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is HADAWDBBAUGQNL-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H32N2O4/c1-5-29-20-9-7-6-8-18(20)16-24-12-14-25(15-13-24)17-19-10-11-21(26-2)23(28-4)22(19)27-3/h6-11H,5,12-17H2,1-4H3/p+2.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 402.54 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 9127804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).