[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride

C16H26Cl2N2O2 — CID 171280252

IUPAC[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride
SMILESCCC[C@@H](c1cccc(OC(C)=O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-3-5-16(18-10-8-17-9-11-18)14-6-4-7-15(12-14)20-13(2)19;;/h4,6-7,12,16-17H,3,5,8-11H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyVQNBDMAMERFSBZ-SQKCAUCHSA-N
MW349.30 g/mol
LogP3.20
Rot. Bonds5

About [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride

[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride (PubChem CID 171280252) has the molecular formula C16H26Cl2N2O2 and a molecular weight of 349.30 g/mol. Its IUPAC name is [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride
PubChem CID171280252
Molecular FormulaC16H26Cl2N2O2
Molecular Weight349.30 g/mol
Exact Mass348.14
IUPAC Name[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride
SMILESCCC[C@@H](c1cccc(OC(C)=O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O2.2ClH/c1-3-5-16(18-10-8-17-9-11-18)14-6-4-7-15(12-14)20-13(2)19;;/h4,6-7,12,16-17H,3,5,8-11H2,1-2H3;2*1H/t16-;;/m0../s1
InChIKeyVQNBDMAMERFSBZ-SQKCAUCHSA-N
XLogP3.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride
CID 171183093
1-[(1S)-1-(3-ethoxyphenyl)butyl]piperazine
CID 171277911
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171280951
[3-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171292852
1-[(1R)-1-(3-methoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171307435
1-[(1R)-1-[3-(difluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171307865
1-[(1R)-1-(3-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307836
1-[(1S)-1-(3-phenylphenyl)butyl]piperazine;dihydrochloride
CID 171283135
2-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanol
CID 61210767
1-[(1S)-1-(3-ethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164818
1-[(1R)-1-(3-phenylphenyl)butyl]piperazine
CID 171295754
1-[(1S)-1-[3-(trifluoromethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171309375

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride (CID 171280252) is [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride is CCC[C@@H](c1cccc(OC(C)=O)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride?
The InChIKey is VQNBDMAMERFSBZ-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H24N2O2.2ClH/c1-3-5-16(18-10-8-17-9-11-18)14-6-4-7-15(12-14)20-13(2)19;;/h4,6-7,12,16-17H,3,5,8-11H2,1-2H3;2*1H/t16-;;/m0../s1.
What are the key properties of [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride?
[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride has a molecular weight of 349.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171280252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).