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

C20H31ClN2O4 — CID 19776556

IUPAC2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene
SMILESCC(=O)OCCN1CCN(CCOC(C)=O)CC1.CCc1ccc(Cl)cc1
InChIInChI=1S/C12H22N2O4.C8H9Cl/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
InChIKeyZHLPMYHPIIQDGY-UHFFFAOYSA-N
MW398.93 g/mol
LogP2.63
Rot. Bonds7

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

2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene (PubChem CID 19776556) has the molecular formula C20H31ClN2O4 and a molecular weight of 398.93 g/mol. Its IUPAC name is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene.

Molecular Properties

Compound Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene
PubChem CID19776556
Molecular FormulaC20H31ClN2O4
Molecular Weight398.93 g/mol
Exact Mass398.20
IUPAC Name2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene
SMILESCC(=O)OCCN1CCN(CCOC(C)=O)CC1.CCc1ccc(Cl)cc1
InChIInChI=1S/C12H22N2O4.C8H9Cl/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
InChIKeyZHLPMYHPIIQDGY-UHFFFAOYSA-N
XLogP2.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene;dihydrochloride
CID 19776582
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-2-ethylbenzene
CID 19776566
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;4-ethyl-1,2-dimethoxybenzene;dihydrochloride
CID 19776581
1-[(4-chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine
CID 877900
6-(4-chlorophenyl)hexyl acetate
CID 139787467
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
2-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethoxy)acetamide
CID 110643034
N-[(4-chlorophenyl)methyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104912
4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 34704521
1-[2-(4-chlorophenyl)ethyl]-4-propylpiperazine
CID 70460835
1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113074562

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene?
The IUPAC name of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene (CID 19776556) is 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene.
What is the SMILES notation for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene?
The canonical SMILES for 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene is CC(=O)OCCN1CCN(CCOC(C)=O)CC1.CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene?
The InChIKey is ZHLPMYHPIIQDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C8H9Cl/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.
What are the key properties of 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene?
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene has a molecular weight of 398.93 g/mol, XLogP of 2.63, 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 is sourced from PubChem (CID 19776556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).