1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride

C19H32Cl2N2O — CID 171277967

IUPAC1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
SMILESCc1cc(C)c([C@H](C2CCOCC2)N2CCNCC2)c(C)c1.Cl.Cl
InChIInChI=1S/C19H30N2O.2ClH/c1-14-12-15(2)18(16(3)13-14)19(17-4-10-22-11-5-17)21-8-6-20-7-9-21;;/h12-13,17,19-20H,4-11H2,1-3H3;2*1H/t19-;;/m0../s1
InChIKeyRBNNPTLFRVLGCL-TXEPZDRESA-N
MW375.38 g/mol
LogP3.83
Rot. Bonds3

About 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride

1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride (PubChem CID 171277967) has the molecular formula C19H32Cl2N2O and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
PubChem CID171277967
Molecular FormulaC19H32Cl2N2O
Molecular Weight375.38 g/mol
Exact Mass374.19
IUPAC Name1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
SMILESCc1cc(C)c([C@H](C2CCOCC2)N2CCNCC2)c(C)c1.Cl.Cl
InChIInChI=1S/C19H30N2O.2ClH/c1-14-12-15(2)18(16(3)13-14)19(17-4-10-22-11-5-17)21-8-6-20-7-9-21;;/h12-13,17,19-20H,4-11H2,1-3H3;2*1H/t19-;;/m0../s1
InChIKeyRBNNPTLFRVLGCL-TXEPZDRESA-N
XLogP3.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272954
1-[(S)-cyclopentyl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
CID 171277961
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(R)-oxan-4-yl-(2,3,4,5,6-pentamethylphenyl)methyl]piperazine;dihydrochloride
CID 171294989
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220
1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171276314
1-[(R)-(2-fluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171287989
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171288124
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
1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171280426

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride (CID 171277967) is 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride is Cc1cc(C)c([C@H](C2CCOCC2)N2CCNCC2)c(C)c1.Cl.Cl.
What is the InChIKey of 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride?
The InChIKey is RBNNPTLFRVLGCL-TXEPZDRESA-N. The full InChI is InChI=1S/C19H30N2O.2ClH/c1-14-12-15(2)18(16(3)13-14)19(17-4-10-22-11-5-17)21-8-6-20-7-9-21;;/h12-13,17,19-20H,4-11H2,1-3H3;2*1H/t19-;;/m0../s1.
What are the key properties of 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride?
1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride has a molecular weight of 375.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).