5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride

C15H24Cl2N2O2 — CID 171273875

IUPAC5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
SMILESC=C(C)C[C@@H](c1cc(O)cc(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N2O2.2ClH/c1-11(2)7-15(17-5-3-16-4-6-17)12-8-13(18)10-14(19)9-12;;/h8-10,15-16,18-19H,1,3-7H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyZXRPQSJKPCODGM-CKUXDGONSA-N
MW335.28 g/mol
LogP2.85
Rot. Bonds4

About 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride

5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride (PubChem CID 171273875) has the molecular formula C15H24Cl2N2O2 and a molecular weight of 335.28 g/mol. Its IUPAC name is 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
PubChem CID171273875
Molecular FormulaC15H24Cl2N2O2
Molecular Weight335.28 g/mol
Exact Mass334.12
IUPAC Name5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
SMILESC=C(C)C[C@@H](c1cc(O)cc(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N2O2.2ClH/c1-11(2)7-15(17-5-3-16-4-6-17)12-8-13(18)10-14(19)9-12;;/h8-10,15-16,18-19H,1,3-7H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyZXRPQSJKPCODGM-CKUXDGONSA-N
XLogP2.85
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171275793
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]naphthalen-2-ol
CID 171287800
6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]naphthalen-2-ol
CID 171275172
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171273865
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
CID 171280724

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride?
The IUPAC name of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride (CID 171273875) is 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride.
What is the SMILES notation for 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride?
The canonical SMILES for 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride is C=C(C)C[C@@H](c1cc(O)cc(O)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride?
The InChIKey is ZXRPQSJKPCODGM-CKUXDGONSA-N. The full InChI is InChI=1S/C15H22N2O2.2ClH/c1-11(2)7-15(17-5-3-16-4-6-17)12-8-13(18)10-14(19)9-12;;/h8-10,15-16,18-19H,1,3-7H2,2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride?
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride has a molecular weight of 335.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride is sourced from PubChem (CID 171273875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).