1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C18H29Cl2FN2O3 — CID 171282763

IUPAC1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1cc(F)c([C@H](C2CCOCC2)N2CCNCC2)cc1OC.Cl.Cl
InChIInChI=1S/C18H27FN2O3.2ClH/c1-22-16-11-14(15(19)12-17(16)23-2)18(13-3-9-24-10-4-13)21-7-5-20-6-8-21;;/h11-13,18,20H,3-10H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyRMIZQDOYKNHOSV-NTEVMMBTSA-N
MW411.35 g/mol
LogP3.06
Rot. Bonds5

About 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171282763) has the molecular formula C18H29Cl2FN2O3 and a molecular weight of 411.35 g/mol. Its IUPAC name is 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171282763
Molecular FormulaC18H29Cl2FN2O3
Molecular Weight411.35 g/mol
Exact Mass410.15
IUPAC Name1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1cc(F)c([C@H](C2CCOCC2)N2CCNCC2)cc1OC.Cl.Cl
InChIInChI=1S/C18H27FN2O3.2ClH/c1-22-16-11-14(15(19)12-17(16)23-2)18(13-3-9-24-10-4-13)21-7-5-20-6-8-21;;/h11-13,18,20H,3-10H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyRMIZQDOYKNHOSV-NTEVMMBTSA-N
XLogP3.06
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171274767
1-[(R)-cyclopropyl-(2,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286189
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280770
1-[(R)-(2-fluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171287989
1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171284354
1-[(R)-oxan-4-yl-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 171286451
2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267
1-[(S)-(4-methoxy-2-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171282623
1-[(1R)-2,2-difluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282753
1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
CID 171296698
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171282763) is 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is COc1cc(F)c([C@H](C2CCOCC2)N2CCNCC2)cc1OC.Cl.Cl.
What is the InChIKey of 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is RMIZQDOYKNHOSV-NTEVMMBTSA-N. The full InChI is InChI=1S/C18H27FN2O3.2ClH/c1-22-16-11-14(15(19)12-17(16)23-2)18(13-3-9-24-10-4-13)21-7-5-20-6-8-21;;/h11-13,18,20H,3-10H2,1-2H3;2*1H/t18-;;/m0../s1.
What are the key properties of 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 411.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).