2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

C18H30Cl2N2O3 — CID 171284023

IUPAC2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCCOc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-2-23-16-5-3-4-15(18(16)21)17(14-6-12-22-13-7-14)20-10-8-19-9-11-20;;/h3-5,14,17,19,21H,2,6-13H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyBOSBWXXBWAFUMP-RMRYJAPISA-N
MW393.36 g/mol
LogP3.01
Rot. Bonds5

About 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171284023) has the molecular formula C18H30Cl2N2O3 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171284023
Molecular FormulaC18H30Cl2N2O3
Molecular Weight393.36 g/mol
Exact Mass392.16
IUPAC Name2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCCOc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-2-23-16-5-3-4-15(18(16)21)17(14-6-12-22-13-7-14)20-10-8-19-9-11-20;;/h3-5,14,17,19,21H,2,6-13H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyBOSBWXXBWAFUMP-RMRYJAPISA-N
XLogP3.01
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278487
1-[(R)-cyclopentyl-(2-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171288190
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301809
1-[(S)-[2-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171281259
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol
CID 171296627
1-[(S)-naphthalen-1-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171281433
1-[(R)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171294229
1-[(R)-(2-iodophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171293298
1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280476
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171284023) is 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is CCOc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is BOSBWXXBWAFUMP-RMRYJAPISA-N. The full InChI is InChI=1S/C18H28N2O3.2ClH/c1-2-23-16-5-3-4-15(18(16)21)17(14-6-12-22-13-7-14)20-10-8-19-9-11-20;;/h3-5,14,17,19,21H,2,6-13H2,1H3;2*1H/t17-;;/m0../s1.
What are the key properties of 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 393.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171284023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).