1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride

C21H36Cl2N2O — CID 171294989

IUPAC1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride
SMILESCc1c(C)c(C)c([C@@H](C2CCOCC2)N2CCNCC2)c(C)c1C.Cl.Cl
InChIInChI=1S/C21H34N2O.2ClH/c1-14-15(2)17(4)20(18(5)16(14)3)21(19-6-12-24-13-7-19)23-10-8-22-9-11-23;;/h19,21-22H,6-13H2,1-5H3;2*1H/t21-;;/m1../s1
InChIKeyOONHSSHQFZKJAJ-GHVWMZMZSA-N
MW403.44 g/mol
LogP4.45
Rot. Bonds3

About 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride

1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride (PubChem CID 171294989) has the molecular formula C21H36Cl2N2O and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride
PubChem CID171294989
Molecular FormulaC21H36Cl2N2O
Molecular Weight403.44 g/mol
Exact Mass402.22
IUPAC Name1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride
SMILESCc1c(C)c(C)c([C@@H](C2CCOCC2)N2CCNCC2)c(C)c1C.Cl.Cl
InChIInChI=1S/C21H34N2O.2ClH/c1-14-15(2)17(4)20(18(5)16(14)3)21(19-6-12-24-13-7-19)23-10-8-22-9-11-23;;/h19,21-22H,6-13H2,1-5H3;2*1H/t21-;;/m1../s1
InChIKeyOONHSSHQFZKJAJ-GHVWMZMZSA-N
XLogP4.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
CID 171277967
3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272954
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
1-[(S)-(5-chlorofuran-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171282481
1-[(R)-(4-methylnaphthalen-1-yl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171292440
1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171276314
1-[(R)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171286306
1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280426
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171273678
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride (CID 171294989) is 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride is Cc1c(C)c(C)c([C@@H](C2CCOCC2)N2CCNCC2)c(C)c1C.Cl.Cl.
What is the InChIKey of 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride?
The InChIKey is OONHSSHQFZKJAJ-GHVWMZMZSA-N. The full InChI is InChI=1S/C21H34N2O.2ClH/c1-14-15(2)17(4)20(18(5)16(14)3)21(19-6-12-24-13-7-19)23-10-8-22-9-11-23;;/h19,21-22H,6-13H2,1-5H3;2*1H/t21-;;/m1../s1.
What are the key properties of 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride?
1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride has a molecular weight of 403.44 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).