1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

C18H32N2O3+2 — CID 6943687

IUPAC1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@H](C)[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C18H30N2O3/c1-6-14(2)20-11-9-19(10-12-20)13-15-7-8-16(21-3)18(23-5)17(15)22-4/h7-8,14H,6,9-13H2,1-5H3/p+2/t14-/m0/s1
InChIKeyWXNVKENMABASOZ-AWEZNQCLSA-P
MW324.47 g/mol
LogP-0.21
Rot. Bonds7

About 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6943687) has the molecular formula C18H32N2O3+2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6943687
Molecular FormulaC18H32N2O3+2
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@H](C)[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C18H30N2O3/c1-6-14(2)20-11-9-19(10-12-20)13-15-7-8-16(21-3)18(23-5)17(15)22-4/h7-8,14H,6,9-13H2,1-5H3/p+2/t14-/m0/s1
InChIKeyWXNVKENMABASOZ-AWEZNQCLSA-P
XLogP-0.21
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6944893
N-[(2S)-butan-2-yl]-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127637
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
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-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
CID 9127700
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11905601
(3aS,7aS)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324238

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 6943687) is 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is CC[C@H](C)[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is WXNVKENMABASOZ-AWEZNQCLSA-P. The full InChI is InChI=1S/C18H30N2O3/c1-6-14(2)20-11-9-19(10-12-20)13-15-7-8-16(21-3)18(23-5)17(15)22-4/h7-8,14H,6,9-13H2,1-5H3/p+2/t14-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 324.47 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6943687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).