1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride

C13H22Cl2N2O — CID 171281705

IUPAC1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(C)o1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20N2O.2ClH/c1-3-4-12(13-6-5-11(2)16-13)15-9-7-14-8-10-15;;/h3,5-6,12,14H,1,4,7-10H2,2H3;2*1H/t12-;;/m0../s1
InChIKeyDZDSRQVICQRSMC-LTCKWSDVSA-N
MW293.24 g/mol
LogP2.95
Rot. Bonds4

About 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171281705) has the molecular formula C13H22Cl2N2O and a molecular weight of 293.24 g/mol. Its IUPAC name is 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171281705
Molecular FormulaC13H22Cl2N2O
Molecular Weight293.24 g/mol
Exact Mass292.11
IUPAC Name1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(C)o1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20N2O.2ClH/c1-3-4-12(13-6-5-11(2)16-13)15-9-7-14-8-10-15;;/h3,5-6,12,14H,1,4,7-10H2,2H3;2*1H/t12-;;/m0../s1
InChIKeyDZDSRQVICQRSMC-LTCKWSDVSA-N
XLogP2.95
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(5-methylfuran-2-yl)pent-4-enyl]piperazine
CID 171281728
1-[(1R)-1-(5-methylfuran-2-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171294318
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282357
1-[(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butyl]piperazine
CID 171303028
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine
CID 171282356
1-[(1R)-1-(4-methylphenyl)but-3-enyl]piperazine
CID 171294160
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285570
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171281149
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
CID 171275803
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride (CID 171281705) is 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1ccc(C)o1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is DZDSRQVICQRSMC-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H20N2O.2ClH/c1-3-4-12(13-6-5-11(2)16-13)15-9-7-14-8-10-15;;/h3,5-6,12,14H,1,4,7-10H2,2H3;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 293.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171281705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).