1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium

C16H28N2+2 — CID 7109033

IUPAC1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@@H](C)[NH+]1CC[NH+](Cc2cccc(C)c2)CC1
InChIInChI=1S/C16H26N2/c1-4-15(3)18-10-8-17(9-11-18)13-16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3/p+2/t15-/m1/s1
InChIKeyGMPMIXCTLDGIMM-OAHLLOKOSA-P
MW248.41 g/mol
LogP0.08
Rot. Bonds4

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

1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 7109033) has the molecular formula C16H28N2+2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID7109033
Molecular FormulaC16H28N2+2
Molecular Weight248.41 g/mol
Exact Mass248.22
IUPAC Name1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
SMILESCC[C@@H](C)[NH+]1CC[NH+](Cc2cccc(C)c2)CC1
InChIInChI=1S/C16H26N2/c1-4-15(3)18-10-8-17(9-11-18)13-16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3/p+2/t15-/m1/s1
InChIKeyGMPMIXCTLDGIMM-OAHLLOKOSA-P
XLogP0.08
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6988385
1-[(2R)-butan-2-yl]-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
CID 6939873
(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9266186
(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 9396131
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8597807
N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide
CID 9103828
2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135811796
(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9043528
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium (CID 7109033) is 1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium is CC[C@@H](C)[NH+]1CC[NH+](Cc2cccc(C)c2)CC1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is GMPMIXCTLDGIMM-OAHLLOKOSA-P. The full InChI is InChI=1S/C16H26N2/c1-4-15(3)18-10-8-17(9-11-18)13-16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3/p+2/t15-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium?
1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 248.41 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7109033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).