ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate

C18H28N2O4 — CID 86977623

IUPACethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CN2CCN(CC)CC2)c1
InChIInChI=1S/C18H28N2O4/c1-3-19-8-10-20(11-9-19)13-16(21)14-24-17-7-5-6-15(12-17)18(22)23-4-2/h5-7,12,16,21H,3-4,8-11,13-14H2,1-2H3
InChIKeyVGICFFYUHMYTIA-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.24
Rot. Bonds8

About ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate

ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate (PubChem CID 86977623) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
PubChem CID86977623
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nameethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1cccc(OCC(O)CN2CCN(CC)CC2)c1
InChIInChI=1S/C18H28N2O4/c1-3-19-8-10-20(11-9-19)13-16(21)14-24-17-7-5-6-15(12-17)18(22)23-4-2/h5-7,12,16,21H,3-4,8-11,13-14H2,1-2H3
InChIKeyVGICFFYUHMYTIA-UHFFFAOYSA-N
XLogP1.24
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(2-hydroxy-3-morpholin-4-ylpropoxy)benzoate
CID 17393188
ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate
CID 87014382
ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate
CID 86880419
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate
CID 35825267
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
CID 111120281
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate (CID 86977623) is ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate is CCOC(=O)c1cccc(OCC(O)CN2CCN(CC)CC2)c1.
What is the InChIKey of ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate?
The InChIKey is VGICFFYUHMYTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-3-19-8-10-20(11-9-19)13-16(21)14-24-17-7-5-6-15(12-17)18(22)23-4-2/h5-7,12,16,21H,3-4,8-11,13-14H2,1-2H3.
What are the key properties of ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate?
ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 336.43 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 86977623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).