[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride

C18H28Cl2N2O3 — CID 171293582

IUPAC[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
SMILESC=CCC[C@H](c1ccc(OC(C)=O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H26N2O3.2ClH/c1-4-5-6-16(20-11-9-19-10-12-20)15-7-8-17(23-14(2)21)18(13-15)22-3;;/h4,7-8,13,16,19H,1,5-6,9-12H2,2-3H3;2*1H/t16-;;/m1../s1
InChIKeyVUBMDZQGJVIBOT-GGMCWBHBSA-N
MW391.34 g/mol
LogP3.38
Rot. Bonds7

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

[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride (PubChem CID 171293582) has the molecular formula C18H28Cl2N2O3 and a molecular weight of 391.34 g/mol. Its IUPAC name is [2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
PubChem CID171293582
Molecular FormulaC18H28Cl2N2O3
Molecular Weight391.34 g/mol
Exact Mass390.15
IUPAC Name[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
SMILESC=CCC[C@H](c1ccc(OC(C)=O)c(OC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H26N2O3.2ClH/c1-4-5-6-16(20-11-9-19-10-12-20)15-7-8-17(23-14(2)21)18(13-15)22-3;;/h4,7-8,13,16,19H,1,5-6,9-12H2,2-3H3;2*1H/t16-;;/m1../s1
InChIKeyVUBMDZQGJVIBOT-GGMCWBHBSA-N
XLogP3.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.38
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-[(1R)-1-piperazin-1-ylpent-4-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

[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
[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
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530
[4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171280300
[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
CID 171280928
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171307017
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171307016
1-[(1R)-1-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171286281
[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310476

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride (CID 171293582) is [2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride is C=CCC[C@H](c1ccc(OC(C)=O)c(OC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of [2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
The InChIKey is VUBMDZQGJVIBOT-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H26N2O3.2ClH/c1-4-5-6-16(20-11-9-19-10-12-20)15-7-8-17(23-14(2)21)18(13-15)22-3;;/h4,7-8,13,16,19H,1,5-6,9-12H2,2-3H3;2*1H/t16-;;/m1../s1.
What are the key properties of [2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride has a molecular weight of 391.34 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171293582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).