ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride

C18H30Cl2N2O5 — CID 67652751

IUPACethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride
SMILESCCOC(=O)Oc1c(CN2CCN(CC)CC2)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C18H28N2O5.2ClH/c1-5-19-9-11-20(12-10-19)13-14-7-8-15(22-3)17(23-4)16(14)25-18(21)24-6-2;;/h7-8H,5-6,9-13H2,1-4H3;2*1H
InChIKeyOLXKBGNJMYCADL-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.22
Rot. Bonds7

About ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride

ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride (PubChem CID 67652751) has the molecular formula C18H30Cl2N2O5 and a molecular weight of 425.35 g/mol. Its IUPAC name is ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride.

Molecular Properties

Compound Nameethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride
PubChem CID67652751
Molecular FormulaC18H30Cl2N2O5
Molecular Weight425.35 g/mol
Exact Mass424.15
IUPAC Nameethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride
SMILESCCOC(=O)Oc1c(CN2CCN(CC)CC2)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C18H28N2O5.2ClH/c1-5-19-9-11-20(12-10-19)13-14-7-8-15(22-3)17(23-4)16(14)25-18(21)24-6-2;;/h7-8H,5-6,9-13H2,1-4H3;2*1H
InChIKeyOLXKBGNJMYCADL-UHFFFAOYSA-N
XLogP3.22
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 174549287
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
(2-methylfuran-3-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46655883
(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 70457281
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127805
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196

Frequently Asked Questions

What is the IUPAC name of ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride?
The IUPAC name of ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride (CID 67652751) is ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride.
What is the SMILES notation for ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride?
The canonical SMILES for ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride is CCOC(=O)Oc1c(CN2CCN(CC)CC2)ccc(OC)c1OC.Cl.Cl.
What is the InChIKey of ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride?
The InChIKey is OLXKBGNJMYCADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5.2ClH/c1-5-19-9-11-20(12-10-19)13-14-7-8-15(22-3)17(23-4)16(14)25-18(21)24-6-2;;/h7-8H,5-6,9-13H2,1-4H3;2*1H.
What are the key properties of ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride?
ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride has a molecular weight of 425.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride is sourced from PubChem (CID 67652751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).