ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate

C22H28N2O4 — CID 46664174

IUPACethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-2-27-22(26)18-8-10-21(11-9-18)28-17-20(25)16-23-12-14-24(15-13-23)19-6-4-3-5-7-19/h3-11,20,25H,2,12-17H2,1H3
InChIKeyCWUTYGFBDZLUHC-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.43
Rot. Bonds8

About ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate

ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate (PubChem CID 46664174) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
PubChem CID46664174
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-2-27-22(26)18-8-10-21(11-9-18)28-17-20(25)16-23-12-14-24(15-13-23)19-6-4-3-5-7-19/h3-11,20,25H,2,12-17H2,1H3
InChIKeyCWUTYGFBDZLUHC-UHFFFAOYSA-N
XLogP2.43
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
4-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]benzamide
CID 86969635
1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 5475559
ethyl 4-[2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 24534312
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
CID 25332616
1-(4-phenylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol;dihydrochloride
CID 2769805
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate?
The IUPAC name of ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate (CID 46664174) is ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate?
The InChIKey is CWUTYGFBDZLUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-2-27-22(26)18-8-10-21(11-9-18)28-17-20(25)16-23-12-14-24(15-13-23)19-6-4-3-5-7-19/h3-11,20,25H,2,12-17H2,1H3.
What are the key properties of ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate?
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate has a molecular weight of 384.48 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate is sourced from PubChem (CID 46664174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).