2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C16H26Cl2N2O3 — CID 171286402

IUPAC2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1cc(OC)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O3.2ClH/c1-4-5-13(18-8-6-17-7-9-18)12-10-14(20-2)16(19)15(11-12)21-3;;/h4,10-11,13,17,19H,1,5-9H2,2-3H3;2*1H/t13-;;/m1../s1
InChIKeyVFMFWZMZGTUSDS-FFXKMJQXSA-N
MW365.30 g/mol
LogP2.78
Rot. Bonds6

About 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171286402) has the molecular formula C16H26Cl2N2O3 and a molecular weight of 365.30 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171286402
Molecular FormulaC16H26Cl2N2O3
Molecular Weight365.30 g/mol
Exact Mass364.13
IUPAC Name2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1cc(OC)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O3.2ClH/c1-4-5-13(18-8-6-17-7-9-18)12-10-14(20-2)16(19)15(11-12)21-3;;/h4,10-11,13,17,19H,1,5-9H2,2-3H3;2*1H/t13-;;/m1../s1
InChIKeyVFMFWZMZGTUSDS-FFXKMJQXSA-N
XLogP2.78
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171273628
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171290259
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;hydrochloride
CID 171168827
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171287643
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275015
2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
CID 171182151
2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308702
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171286402) is 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@H](c1cc(OC)c(O)c(OC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is VFMFWZMZGTUSDS-FFXKMJQXSA-N. The full InChI is InChI=1S/C16H24N2O3.2ClH/c1-4-5-13(18-8-6-17-7-9-18)12-10-14(20-2)16(19)15(11-12)21-3;;/h4,10-11,13,17,19H,1,5-9H2,2-3H3;2*1H/t13-;;/m1../s1.
What are the key properties of 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 365.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171286402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).