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

C17H28Cl2N2O3 — CID 171275905

IUPAC4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCOc1ccc(O)c([C@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H26N2O3.2ClH/c1-21-14-2-3-16(20)15(12-14)17(13-4-10-22-11-5-13)19-8-6-18-7-9-19;;/h2-3,12-13,17-18,20H,4-11H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyRZCQZOOOZZZRCM-RMRYJAPISA-N
MW379.33 g/mol
LogP2.62
Rot. Bonds4

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

4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171275905) has the molecular formula C17H28Cl2N2O3 and a molecular weight of 379.33 g/mol. Its IUPAC name is 4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171275905
Molecular FormulaC17H28Cl2N2O3
Molecular Weight379.33 g/mol
Exact Mass378.15
IUPAC Name4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCOc1ccc(O)c([C@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H26N2O3.2ClH/c1-21-14-2-3-16(20)15(12-14)17(13-4-10-22-11-5-13)19-8-6-18-7-9-19;;/h2-3,12-13,17-18,20H,4-11H2,1H3;2*1H/t17-;;/m0../s1
InChIKeyRZCQZOOOZZZRCM-RMRYJAPISA-N
XLogP2.62
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 52.62
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-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171275894
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-methoxyphenol;dihydrochloride
CID 171275901
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171274767
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
1-[(S)-(4-methoxy-2-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171282623
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171273678
1-[(R)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171286306
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-5-methoxyphenol
CID 171274434
3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171278919

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171275905) is 4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is COc1ccc(O)c([C@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is RZCQZOOOZZZRCM-RMRYJAPISA-N. The full InChI is InChI=1S/C17H26N2O3.2ClH/c1-21-14-2-3-16(20)15(12-14)17(13-4-10-22-11-5-13)19-8-6-18-7-9-19;;/h2-3,12-13,17-18,20H,4-11H2,1H3;2*1H/t17-;;/m0../s1.
What are the key properties of 4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 379.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171275905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).