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

C18H30Cl2N2O3 — CID 171274767

IUPAC1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](C2CCOCC2)N2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-21-15-3-4-16(17(13-15)22-2)18(14-5-11-23-12-6-14)20-9-7-19-8-10-20;;/h3-4,13-14,18-19H,5-12H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyNWLDKZUPGIBECU-NTEVMMBTSA-N
MW393.36 g/mol
LogP2.92
Rot. Bonds5

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

1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171274767) has the molecular formula C18H30Cl2N2O3 and a molecular weight of 393.36 g/mol. Its IUPAC name is 1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171274767
Molecular FormulaC18H30Cl2N2O3
Molecular Weight393.36 g/mol
Exact Mass392.16
IUPAC Name1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@H](C2CCOCC2)N2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-21-15-3-4-16(17(13-15)22-2)18(14-5-11-23-12-6-14)20-9-7-19-8-10-20;;/h3-4,13-14,18-19H,5-12H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyNWLDKZUPGIBECU-NTEVMMBTSA-N
XLogP2.92
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171284354
1-[(S)-(4-methoxy-2-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171282623
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
1-[(S)-cyclohexyl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 171274762
4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171275905
1-[(R)-cyclopropyl-(4-methoxy-2-methylphenyl)methyl]piperazine;dihydrochloride
CID 171295234
1-[(R)-oxan-4-yl-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 171286451
1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171282763
1-[(S)-cyclobutyl-(4-methoxy-2-methylphenyl)methyl]piperazine;dihydrochloride
CID 171282616
1-[(R)-cyclobutyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296970
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

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171274767) is 1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is COc1ccc([C@H](C2CCOCC2)N2CCNCC2)c(OC)c1.Cl.Cl.
What is the InChIKey of 1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is NWLDKZUPGIBECU-NTEVMMBTSA-N. The full InChI is InChI=1S/C18H28N2O3.2ClH/c1-21-15-3-4-16(17(13-15)22-2)18(14-5-11-23-12-6-14)20-9-7-19-8-10-20;;/h3-4,13-14,18-19H,5-12H2,1-2H3;2*1H/t18-;;/m0../s1.
What are the key properties of 1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 393.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171274767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).