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

C17H30N2+2 — CID 6988385

IUPAC1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
SMILESCCc1ccc(C[NH+]2CC[NH+]([C@@H](C)CC)CC2)cc1
InChIInChI=1S/C17H28N2/c1-4-15(3)19-12-10-18(11-13-19)14-17-8-6-16(5-2)7-9-17/h6-9,15H,4-5,10-14H2,1-3H3/p+2/t15-/m0/s1
InChIKeyFPBUCEOKBFTNMC-HNNXBMFYSA-P
MW262.44 g/mol
LogP0.33
Rot. Bonds5

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

1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium (PubChem CID 6988385) has the molecular formula C17H30N2+2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
PubChem CID6988385
Molecular FormulaC17H30N2+2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
SMILESCCc1ccc(C[NH+]2CC[NH+]([C@@H](C)CC)CC2)cc1
InChIInChI=1S/C17H28N2/c1-4-15(3)19-12-10-18(11-13-19)14-17-8-6-16(5-2)7-9-17/h6-9,15H,4-5,10-14H2,1-3H3/p+2/t15-/m0/s1
InChIKeyFPBUCEOKBFTNMC-HNNXBMFYSA-P
XLogP0.33
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
CID 6939873
1,4-bis[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6981095
1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
CID 7109033
1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium
CID 4741555
1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
CID 7478090
1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
CID 6935093
1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 7027955
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-cycloheptyl-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 7120136
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4745832

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium (CID 6988385) is 1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium is CCc1ccc(C[NH+]2CC[NH+]([C@@H](C)CC)CC2)cc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is FPBUCEOKBFTNMC-HNNXBMFYSA-P. The full InChI is InChI=1S/C17H28N2/c1-4-15(3)19-12-10-18(11-13-19)14-17-8-6-16(5-2)7-9-17/h6-9,15H,4-5,10-14H2,1-3H3/p+2/t15-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium?
1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 262.44 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6988385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).