2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride

C20H33Cl3N2O4 — CID 19776582

IUPAC2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride
SMILESCC(=O)OCCN1CCN(CCOC(C)=O)CC1.CCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C12H22N2O4.C8H9Cl.2ClH/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16;1-2-7-3-5-8(9)6-4-7;;/h3-10H2,1-2H3;3-6H,2H2,1H3;2*1H
InChIKeyDGVZFJHZGVATSR-UHFFFAOYSA-N
MW471.85 g/mol
LogP3.48
Rot. Bonds7

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

2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride (PubChem CID 19776582) has the molecular formula C20H33Cl3N2O4 and a molecular weight of 471.85 g/mol. Its IUPAC name is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride.

Molecular Properties

Compound Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride
PubChem CID19776582
Molecular FormulaC20H33Cl3N2O4
Molecular Weight471.85 g/mol
Exact Mass470.15
IUPAC Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride
SMILESCC(=O)OCCN1CCN(CCOC(C)=O)CC1.CCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C12H22N2O4.C8H9Cl.2ClH/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16;1-2-7-3-5-8(9)6-4-7;;/h3-10H2,1-2H3;3-6H,2H2,1H3;2*1H
InChIKeyDGVZFJHZGVATSR-UHFFFAOYSA-N
XLogP3.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride?
The IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride (CID 19776582) is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride.
What is the SMILES notation for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride?
The canonical SMILES for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride is CC(=O)OCCN1CCN(CCOC(C)=O)CC1.CCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride?
The InChIKey is DGVZFJHZGVATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C8H9Cl.2ClH/c1-11(15)17-9-7-13-3-5-14(6-4-13)8-10-18-12(2)16;1-2-7-3-5-8(9)6-4-7;;/h3-10H2,1-2H3;3-6H,2H2,1H3;2*1H.
What are the key properties of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride?
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride has a molecular weight of 471.85 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride is sourced from PubChem (CID 19776582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).