[4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride

C20H32Cl2N2O3 — CID 171280944

IUPAC[4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride
SMILESCOc1cc([C@H](C2CCCCC2)N2CCNCC2)ccc1OC(C)=O.Cl.Cl
InChIInChI=1S/C20H30N2O3.2ClH/c1-15(23)25-18-9-8-17(14-19(18)24-2)20(16-6-4-3-5-7-16)22-12-10-21-11-13-22;;/h8-9,14,16,20-21H,3-7,10-13H2,1-2H3;2*1H/t20-;;/m0../s1
InChIKeyIMERFLLJZQKTMK-FJSYBICCSA-N
MW419.39 g/mol
LogP3.99
Rot. Bonds5

About [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride

[4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride (PubChem CID 171280944) has the molecular formula C20H32Cl2N2O3 and a molecular weight of 419.39 g/mol. Its IUPAC name is [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride
PubChem CID171280944
Molecular FormulaC20H32Cl2N2O3
Molecular Weight419.39 g/mol
Exact Mass418.18
IUPAC Name[4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride
SMILESCOc1cc([C@H](C2CCCCC2)N2CCNCC2)ccc1OC(C)=O.Cl.Cl
InChIInChI=1S/C20H30N2O3.2ClH/c1-15(23)25-18-9-8-17(14-19(18)24-2)20(16-6-4-3-5-7-16)22-12-10-21-11-13-22;;/h8-9,14,16,20-21H,3-7,10-13H2,1-2H3;2*1H/t20-;;/m0../s1
InChIKeyIMERFLLJZQKTMK-FJSYBICCSA-N
XLogP3.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
CID 171280937
1-[(S)-cyclohexyl-(3,4-dimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171273430
[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate
CID 171295408
1-[(R)-cyclohexyl-(3-fluoro-4-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171287647
1-[(R)-cyclohexyl-(4-methoxy-3-methylphenyl)methyl]piperazine
CID 171295207
1-[(S)-cyclopentyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171164961
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
1-[(S)-cyclobutyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179720
[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
CID 171280928
1-[(S)-cyclobutyl-(3-ethoxy-4-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280900
[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171293552

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride?
The IUPAC name of [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride (CID 171280944) is [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride.
What is the SMILES notation for [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride?
The canonical SMILES for [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride is COc1cc([C@H](C2CCCCC2)N2CCNCC2)ccc1OC(C)=O.Cl.Cl.
What is the InChIKey of [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride?
The InChIKey is IMERFLLJZQKTMK-FJSYBICCSA-N. The full InChI is InChI=1S/C20H30N2O3.2ClH/c1-15(23)25-18-9-8-17(14-19(18)24-2)20(16-6-4-3-5-7-16)22-12-10-21-11-13-22;;/h8-9,14,16,20-21H,3-7,10-13H2,1-2H3;2*1H/t20-;;/m0../s1.
What are the key properties of [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride?
[4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride has a molecular weight of 419.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride is sourced from PubChem (CID 171280944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).