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

C17H30N2O2+2 — CID 6948174

IUPAC1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@H](C)[NH+]1CC[NH+](Cc2cccc(OC)c2OC)CC1
InChIInChI=1S/C17H28N2O2/c1-5-14(2)19-11-9-18(10-12-19)13-15-7-6-8-16(20-3)17(15)21-4/h6-8,14H,5,9-13H2,1-4H3/p+2/t14-/m0/s1
InChIKeyYRLUVLNNALIZOV-AWEZNQCLSA-P
MW294.44 g/mol
LogP-0.21
Rot. Bonds6

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

1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6948174) has the molecular formula C17H30N2O2+2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6948174
Molecular FormulaC17H30N2O2+2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@H](C)[NH+]1CC[NH+](Cc2cccc(OC)c2OC)CC1
InChIInChI=1S/C17H28N2O2/c1-5-14(2)19-11-9-18(10-12-19)13-15-7-6-8-16(20-3)17(15)21-4/h6-8,14H,5,9-13H2,1-4H3/p+2/t14-/m0/s1
InChIKeyYRLUVLNNALIZOV-AWEZNQCLSA-P
XLogP-0.21
TPSA27.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6944893
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993
1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11897053
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755145
1-[(2,3-dimethoxyphenyl)methyl]-4-[(1R,3R)-3-methylcyclohexyl]piperazine-1,4-diium
CID 6948179

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium (CID 6948174) is 1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium is CC[C@H](C)[NH+]1CC[NH+](Cc2cccc(OC)c2OC)CC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is YRLUVLNNALIZOV-AWEZNQCLSA-P. The full InChI is InChI=1S/C17H28N2O2/c1-5-14(2)19-11-9-18(10-12-19)13-15-7-6-8-16(20-3)17(15)21-4/h6-8,14H,5,9-13H2,1-4H3/p+2/t14-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 294.44 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6948174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).