[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride

C16H24Cl2N2O3 — CID 171280928

IUPAC[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
SMILESC=C[C@@H](c1ccc(OC(C)=O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22N2O3.2ClH/c1-4-14(18-9-7-17-8-10-18)13-5-6-15(21-12(2)19)16(11-13)20-3;;/h4-6,11,14,17H,1,7-10H2,2-3H3;2*1H/t14-;;/m0../s1
InChIKeyDQUSZMOIOIJULF-UTLKBRERSA-N
MW363.29 g/mol
LogP2.60
Rot. Bonds5

About [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride

[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride (PubChem CID 171280928) has the molecular formula C16H24Cl2N2O3 and a molecular weight of 363.29 g/mol. Its IUPAC name is [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
PubChem CID171280928
Molecular FormulaC16H24Cl2N2O3
Molecular Weight363.29 g/mol
Exact Mass362.12
IUPAC Name[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
SMILESC=C[C@@H](c1ccc(OC(C)=O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22N2O3.2ClH/c1-4-14(18-9-7-17-8-10-18)13-5-6-15(21-12(2)19)16(11-13)20-3;;/h4-6,11,14,17H,1,7-10H2,2-3H3;2*1H/t14-;;/m0../s1
InChIKeyDQUSZMOIOIJULF-UTLKBRERSA-N
XLogP2.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] 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

1-[(1S)-1-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273419
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171293582
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171293552
1-[(1S)-1-(4-methoxy-3-methylphenyl)prop-2-enyl]piperazine
CID 171282576
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
CID 171280937
[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310370
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171280951
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride (CID 171280928) is [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride is C=C[C@@H](c1ccc(OC(C)=O)c(OC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride?
The InChIKey is DQUSZMOIOIJULF-UTLKBRERSA-N. The full InChI is InChI=1S/C16H22N2O3.2ClH/c1-4-14(18-9-7-17-8-10-18)13-5-6-15(21-12(2)19)16(11-13)20-3;;/h4-6,11,14,17H,1,7-10H2,2-3H3;2*1H/t14-;;/m0../s1.
What are the key properties of [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride?
[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride has a molecular weight of 363.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171280928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).