[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride

C18H30Cl2N2O3 — CID 171280958

IUPAC[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
SMILESCOc1cc([C@@H](N2CCNCC2)C(C)(C)C)ccc1OC(C)=O.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-13(21)23-15-7-6-14(12-16(15)22-5)17(18(2,3)4)20-10-8-19-9-11-20;;/h6-7,12,17,19H,8-11H2,1-5H3;2*1H/t17-;;/m1../s1
InChIKeyVRHWSOIOOJYADU-ZEECNFPPSA-N
MW393.36 g/mol
LogP3.46
Rot. Bonds4

About [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride

[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride (PubChem CID 171280958) has the molecular formula C18H30Cl2N2O3 and a molecular weight of 393.36 g/mol. Its IUPAC name is [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
PubChem CID171280958
Molecular FormulaC18H30Cl2N2O3
Molecular Weight393.36 g/mol
Exact Mass392.16
IUPAC Name[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
SMILESCOc1cc([C@@H](N2CCNCC2)C(C)(C)C)ccc1OC(C)=O.Cl.Cl
InChIInChI=1S/C18H28N2O3.2ClH/c1-13(21)23-15-7-6-14(12-16(15)22-5)17(18(2,3)4)20-10-8-19-9-11-20;;/h6-7,12,17,19H,8-11H2,1-5H3;2*1H/t17-;;/m1../s1
InChIKeyVRHWSOIOOJYADU-ZEECNFPPSA-N
XLogP3.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-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

[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171293552
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride
CID 171282809
[4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate
CID 171295428
[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate
CID 171190163
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
[2-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenyl] acetate;dihydrochloride
CID 171280928
5-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol
CID 171273410
[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
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275028
[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
CID 171280937

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride?
The IUPAC name of [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride (CID 171280958) is [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride.
What is the SMILES notation for [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride?
The canonical SMILES for [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride is COc1cc([C@@H](N2CCNCC2)C(C)(C)C)ccc1OC(C)=O.Cl.Cl.
What is the InChIKey of [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride?
The InChIKey is VRHWSOIOOJYADU-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H28N2O3.2ClH/c1-13(21)23-15-7-6-14(12-16(15)22-5)17(18(2,3)4)20-10-8-19-9-11-20;;/h6-7,12,17,19H,8-11H2,1-5H3;2*1H/t17-;;/m1../s1.
What are the key properties of [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride?
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride has a molecular weight of 393.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride is sourced from PubChem (CID 171280958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).