1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

C18H32N2O3+2 — CID 6944893

IUPAC1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@@H](C)[NH+]1CC[NH+](Cc2cc(OC)c(OC)cc2OC)CC1
InChIInChI=1S/C18H30N2O3/c1-6-14(2)20-9-7-19(8-10-20)13-15-11-17(22-4)18(23-5)12-16(15)21-3/h11-12,14H,6-10,13H2,1-5H3/p+2/t14-/m1/s1
InChIKeyZGASDOKQTKUXBI-CQSZACIVSA-P
MW324.47 g/mol
LogP-0.21
Rot. Bonds7

About 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6944893) has the molecular formula C18H32N2O3+2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6944893
Molecular FormulaC18H32N2O3+2
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@@H](C)[NH+]1CC[NH+](Cc2cc(OC)c(OC)cc2OC)CC1
InChIInChI=1S/C18H30N2O3/c1-6-14(2)20-9-7-19(8-10-20)13-15-11-17(22-4)18(23-5)12-16(15)21-3/h11-12,14H,6-10,13H2,1-5H3/p+2/t14-/m1/s1
InChIKeyZGASDOKQTKUXBI-CQSZACIVSA-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

Analyze 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7319029
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
CID 6939511
1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755433
1-[(2,5-dimethoxyphenyl)methyl]-4-pentan-3-ylpiperazine-1,4-diium
CID 4741512
1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755435
1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6988385
1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7344854
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969723
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-ethyl-N-phenylpropanamide
CID 8829175

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 6944893) is 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is CC[C@@H](C)[NH+]1CC[NH+](Cc2cc(OC)c(OC)cc2OC)CC1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is ZGASDOKQTKUXBI-CQSZACIVSA-P. The full InChI is InChI=1S/C18H30N2O3/c1-6-14(2)20-9-7-19(8-10-20)13-15-11-17(22-4)18(23-5)12-16(15)21-3/h11-12,14H,6-10,13H2,1-5H3/p+2/t14-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(2R)-butan-2-yl]-4-[(2,4,5-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-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6944893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).