1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride

C22H34Cl2N2O — CID 171309582

IUPAC1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1c(OCC)ccc2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C22H32N2O.2ClH/c1-3-5-6-11-20(24-16-14-23-15-17-24)22-19-10-8-7-9-18(19)12-13-21(22)25-4-2;;/h7-10,12-13,20,23H,3-6,11,14-17H2,1-2H3;2*1H/t20-;;/m0../s1
InChIKeyDIVJPBAMYZVVGX-FJSYBICCSA-N
MW413.43 g/mol
LogP5.61
Rot. Bonds8

About 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride

1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride (PubChem CID 171309582) has the molecular formula C22H34Cl2N2O and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride
PubChem CID171309582
Molecular FormulaC22H34Cl2N2O
Molecular Weight413.43 g/mol
Exact Mass412.20
IUPAC Name1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1c(OCC)ccc2ccccc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C22H32N2O.2ClH/c1-3-5-6-11-20(24-16-14-23-15-17-24)22-19-10-8-7-9-18(19)12-13-21(22)25-4-2;;/h7-10,12-13,20,23H,3-6,11,14-17H2,1-2H3;2*1H/t20-;;/m0../s1
InChIKeyDIVJPBAMYZVVGX-FJSYBICCSA-N
XLogP5.61
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
CID 171307227
1-[(1S)-1-(2-ethoxynaphthalen-1-yl)pent-4-enyl]piperazine
CID 171282418
1-[(1R)-1-(2-ethoxynaphthalen-1-yl)-3-methylbutyl]piperazine
CID 171295034
1-[(1R)-2-cyclopropyl-1-(2-ethoxynaphthalen-1-yl)ethyl]piperazine;dihydrochloride
CID 171295033
1-[(1S)-1-piperazin-1-ylpentyl]naphthalen-2-ol
CID 171309511
1-[(S)-cyclopropyl-(2-ethoxynaphthalen-1-yl)methyl]piperazine
CID 171282396
(3R)-3-(2-ethoxynaphthalen-1-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190278
1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171309540
1-[(1R)-1-(2-methoxynaphthalen-1-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171294742
1-[(1R)-1-(4-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307483
2-methyl-3-[(1R)-1-piperazin-1-ylhexyl]-1H-indole
CID 171307913
1-[(1S)-1-pyren-1-ylhexyl]piperazine
CID 171309801

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride (CID 171309582) is 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1c(OCC)ccc2ccccc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride?
The InChIKey is DIVJPBAMYZVVGX-FJSYBICCSA-N. The full InChI is InChI=1S/C22H32N2O.2ClH/c1-3-5-6-11-20(24-16-14-23-15-17-24)22-19-10-8-7-9-18(19)12-13-21(22)25-4-2;;/h7-10,12-13,20,23H,3-6,11,14-17H2,1-2H3;2*1H/t20-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride has a molecular weight of 413.43 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-ethoxynaphthalen-1-yl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).