1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride

C18H30Cl2N2O2 — CID 171280900

IUPAC1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride
SMILESCCOc1cc([C@H](C2CCC2)N2CCNCC2)ccc1OC.Cl.Cl
InChIInChI=1S/C18H28N2O2.2ClH/c1-3-22-17-13-15(7-8-16(17)21-2)18(14-5-4-6-14)20-11-9-19-10-12-20;;/h7-8,13-14,18-19H,3-6,9-12H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyROKPUWXKZVJHRK-NTEVMMBTSA-N
MW377.36 g/mol
LogP3.68
Rot. Bonds6

About 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride

1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride (PubChem CID 171280900) has the molecular formula C18H30Cl2N2O2 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride
PubChem CID171280900
Molecular FormulaC18H30Cl2N2O2
Molecular Weight377.36 g/mol
Exact Mass376.17
IUPAC Name1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride
SMILESCCOc1cc([C@H](C2CCC2)N2CCNCC2)ccc1OC.Cl.Cl
InChIInChI=1S/C18H28N2O2.2ClH/c1-3-22-17-13-15(7-8-16(17)21-2)18(14-5-4-6-14)20-11-9-19-10-12-20;;/h7-8,13-14,18-19H,3-6,9-12H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyROKPUWXKZVJHRK-NTEVMMBTSA-N
XLogP3.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-cyclohexyl-(3,4-dimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171273430
1-[(R)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171294229
1-[(S)-cyclopentyl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280609
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]-2-ethoxyphenol
CID 171274564
1-[(S)-cyclobutyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179720
1-[(R)-cyclobutyl-(4-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171287093
1-[(S)-cyclopentyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171164961
1-[(R)-cyclohexyl-(3-fluoro-4-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171287647
1-[(R)-cyclobutyl-(2-methoxy-5-propan-2-ylphenyl)methyl]piperazine;dihydrochloride
CID 171296863
1-[(R)-cyclohexyl-(4-methoxy-3-methylphenyl)methyl]piperazine
CID 171295207
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304751
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride (CID 171280900) is 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride is CCOc1cc([C@H](C2CCC2)N2CCNCC2)ccc1OC.Cl.Cl.
What is the InChIKey of 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride?
The InChIKey is ROKPUWXKZVJHRK-NTEVMMBTSA-N. The full InChI is InChI=1S/C18H28N2O2.2ClH/c1-3-22-17-13-15(7-8-16(17)21-2)18(14-5-4-6-14)20-11-9-19-10-12-20;;/h7-8,13-14,18-19H,3-6,9-12H2,1-2H3;2*1H/t18-;;/m0../s1.
What are the key properties of 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride?
1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride has a molecular weight of 377.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).