1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C18H30Cl2N2O3 — CID 171273678

IUPAC1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1cc(OC)cc([C@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-21-16-11-15(12-17(13-16)22-2)18(14-3-9-23-10-4-14)20-7-5-19-6-8-20;;/h11-14,18-19H,3-10H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyBWAGKMRXJJDRGX-NTEVMMBTSA-N
MW393.36 g/mol
LogP2.92
Rot. Bonds5

About 1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171273678) has the molecular formula C18H30Cl2N2O3 and a molecular weight of 393.36 g/mol. Its IUPAC name is 1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171273678
Molecular FormulaC18H30Cl2N2O3
Molecular Weight393.36 g/mol
Exact Mass392.16
IUPAC Name1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1cc(OC)cc([C@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-21-16-11-15(12-17(13-16)22-2)18(14-3-9-23-10-4-14)20-7-5-19-6-8-20;;/h11-14,18-19H,3-10H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyBWAGKMRXJJDRGX-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-[(R)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171286306
1-[(R)-cyclobutyl-(3,5-dimethoxyphenyl)methyl]piperazine
CID 171286297
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
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
1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171274767
4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171275905
3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171278919
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278228
1-[(R)-cyclopropyl-(3-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286716

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171273678) is 1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is COc1cc(OC)cc([C@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is BWAGKMRXJJDRGX-NTEVMMBTSA-N. The full InChI is InChI=1S/C18H28N2O3.2ClH/c1-21-16-11-15(12-17(13-16)22-2)18(14-3-9-23-10-4-14)20-7-5-19-6-8-20;;/h11-14,18-19H,3-10H2,1-2H3;2*1H/t18-;;/m0../s1.
What are the key properties of 1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-(3,5-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)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171273678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).