2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride

C23H40Cl2N2O6 — CID 19776584

IUPAC2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride
SMILESCC(=O)OCCN1CCN(CCOC(C)=O)CC1.COc1ccc(C(C)C)cc1OC.Cl.Cl
InChIInChI=1S/C12H22N2O4.C11H16O2.2ClH/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16;1-8(2)9-5-6-10(12-3)11(7-9)13-4;;/h3-10H2,1-2H3;5-8H,1-4H3;2*1H
InChIKeyMFVKNPLAJHCURO-UHFFFAOYSA-N
MW511.49 g/mol
LogP3.40
Rot. Bonds9

About 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride

2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride (PubChem CID 19776584) has the molecular formula C23H40Cl2N2O6 and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride.

Molecular Properties

Compound Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride
PubChem CID19776584
Molecular FormulaC23H40Cl2N2O6
Molecular Weight511.49 g/mol
Exact Mass510.23
IUPAC Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride
SMILESCC(=O)OCCN1CCN(CCOC(C)=O)CC1.COc1ccc(C(C)C)cc1OC.Cl.Cl
InChIInChI=1S/C12H22N2O4.C11H16O2.2ClH/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16;1-8(2)9-5-6-10(12-3)11(7-9)13-4;;/h3-10H2,1-2H3;5-8H,1-4H3;2*1H
InChIKeyMFVKNPLAJHCURO-UHFFFAOYSA-N
XLogP3.40
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;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-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride
CID 19776581
2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 94685963
[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl] acetate
CID 174288850
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
2-(3,4-dimethoxyphenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]acetic acid
CID 72853536
(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
CID 44625195
(3,4-dimethoxyphenyl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9109670
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 78936711
1-(2-methoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053961
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
2-methoxy-N-(2-morpholin-4-ylethyl)-5-propan-2-ylbenzamide
CID 110761441

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride?
The IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride (CID 19776584) is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride.
What is the SMILES notation for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride?
The canonical SMILES for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride is CC(=O)OCCN1CCN(CCOC(C)=O)CC1.COc1ccc(C(C)C)cc1OC.Cl.Cl.
What is the InChIKey of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride?
The InChIKey is MFVKNPLAJHCURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C11H16O2.2ClH/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16;1-8(2)9-5-6-10(12-3)11(7-9)13-4;;/h3-10H2,1-2H3;5-8H,1-4H3;2*1H.
What are the key properties of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride?
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride has a molecular weight of 511.49 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride is sourced from PubChem (CID 19776584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).