2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

C18H32Cl2N2O3 — CID 171308702

IUPAC2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@@H](c1cc(OC)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H30N2O3.2ClH/c1-4-5-6-7-15(20-10-8-19-9-11-20)14-12-16(22-2)18(21)17(13-14)23-3;;/h12-13,15,19,21H,4-11H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyJFTOUFCTMTVZOY-CKUXDGONSA-N
MW395.37 g/mol
LogP3.78
Rot. Bonds8

About 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (PubChem CID 171308702) has the molecular formula C18H32Cl2N2O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
PubChem CID171308702
Molecular FormulaC18H32Cl2N2O3
Molecular Weight395.37 g/mol
Exact Mass394.18
IUPAC Name2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@@H](c1cc(OC)c(O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H30N2O3.2ClH/c1-4-5-6-7-15(20-10-8-19-9-11-20)14-12-16(22-2)18(21)17(13-14)23-3;;/h12-13,15,19,21H,4-11H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyJFTOUFCTMTVZOY-CKUXDGONSA-N
XLogP3.78
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308902
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307810
2-methoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308957
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
1-[(1S)-1-(3,4-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171308662
1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine
CID 171309433
1-[(1R)-1-(3,5-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171307391
2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171286402

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The IUPAC name of 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (CID 171308702) is 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.
What is the SMILES notation for 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The canonical SMILES for 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is CCCCC[C@@H](c1cc(OC)c(O)c(OC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The InChIKey is JFTOUFCTMTVZOY-CKUXDGONSA-N. The full InChI is InChI=1S/C18H30N2O3.2ClH/c1-4-5-6-7-15(20-10-8-19-9-11-20)14-12-16(22-2)18(21)17(13-14)23-3;;/h12-13,15,19,21H,4-11H2,1-3H3;2*1H/t15-;;/m0../s1.
What are the key properties of 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride has a molecular weight of 395.37 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is sourced from PubChem (CID 171308702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).