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

C22H38Cl2N2O6 — CID 19776581

IUPAC2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride
SMILESCC(=O)OCCN1CCN(CCOC(C)=O)CC1.CCc1ccc(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C12H22N2O4.C10H14O2.2ClH/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16;1-4-8-5-6-9(11-2)10(7-8)12-3;;/h3-10H2,1-2H3;5-7H,4H2,1-3H3;2*1H
InChIKeyTXIZMFAUDYIRFC-UHFFFAOYSA-N
MW497.46 g/mol
LogP2.84
Rot. Bonds9

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

2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride (PubChem CID 19776581) has the molecular formula C22H38Cl2N2O6 and a molecular weight of 497.46 g/mol. Its IUPAC name is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride.

Molecular Properties

Compound Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride
PubChem CID19776581
Molecular FormulaC22H38Cl2N2O6
Molecular Weight497.46 g/mol
Exact Mass496.21
IUPAC Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride
SMILESCC(=O)OCCN1CCN(CCOC(C)=O)CC1.CCc1ccc(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C12H22N2O4.C10H14O2.2ClH/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16;1-4-8-5-6-9(11-2)10(7-8)12-3;;/h3-10H2,1-2H3;5-7H,4H2,1-3H3;2*1H
InChIKeyTXIZMFAUDYIRFC-UHFFFAOYSA-N
XLogP2.84
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1,2-dimethoxy-4-propan-2-ylbenzene;dihydrochloride
CID 19776584
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene
CID 19776556
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
N-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]acetamide
CID 8871922
methyl 2-amino-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 170884349
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151
4-[3-(3,4-dimethoxyphenyl)propyl]piperazin-1-amine
CID 82365911
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride?
The IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride (CID 19776581) is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride.
What is the SMILES notation for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride?
The canonical SMILES for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride is CC(=O)OCCN1CCN(CCOC(C)=O)CC1.CCc1ccc(OC)c(OC)c1.Cl.Cl.
What is the InChIKey of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride?
The InChIKey is TXIZMFAUDYIRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C10H14O2.2ClH/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16;1-4-8-5-6-9(11-2)10(7-8)12-3;;/h3-10H2,1-2H3;5-7H,4H2,1-3H3;2*1H.
What are the key properties of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride?
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride has a molecular weight of 497.46 g/mol, XLogP of 2.84, 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;4-ethyl-1,2-dimethoxybenzene;dihydrochloride is sourced from PubChem (CID 19776581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).