1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride

C19H32Cl2N2 — CID 171282357

IUPAC1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1c(C)c(C)c(C)c(C)c1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C19H30N2.2ClH/c1-7-8-18(21-11-9-20-10-12-21)19-16(5)14(3)13(2)15(4)17(19)6;;/h7,18,20H,1,8-12H2,2-6H3;2*1H/t18-;;/m0../s1
InChIKeyCNXWEIRGCOFHJI-NTEVMMBTSA-N
MW359.39 g/mol
LogP4.59
Rot. Bonds4

About 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171282357) has the molecular formula C19H32Cl2N2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171282357
Molecular FormulaC19H32Cl2N2
Molecular Weight359.39 g/mol
Exact Mass358.19
IUPAC Name1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1c(C)c(C)c(C)c(C)c1C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C19H30N2.2ClH/c1-7-8-18(21-11-9-20-10-12-21)19-16(5)14(3)13(2)15(4)17(19)6;;/h7,18,20H,1,8-12H2,2-6H3;2*1H/t18-;;/m0../s1
InChIKeyCNXWEIRGCOFHJI-NTEVMMBTSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine
CID 171282356
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-[(1R)-1-(4-methylphenyl)but-3-enyl]piperazine
CID 171294160
1-[(1S)-1-(5-methylfuran-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171281705
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171282351
1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171164612
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)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride
CID 171167302
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride (CID 171282357) is 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1c(C)c(C)c(C)c(C)c1C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is CNXWEIRGCOFHJI-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H30N2.2ClH/c1-7-8-18(21-11-9-20-10-12-21)19-16(5)14(3)13(2)15(4)17(19)6;;/h7,18,20H,1,8-12H2,2-6H3;2*1H/t18-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 359.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).