ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate

C16H24N2O3 — CID 82771388

IUPACethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CC(O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H24N2O3/c1-2-21-16(20)12-15(19)13-17-8-10-18(11-9-17)14-6-4-3-5-7-14/h3-7,15,19H,2,8-13H2,1H3
InChIKeyABTWODPGVYANJY-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.12
Rot. Bonds6

About ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate

ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate (PubChem CID 82771388) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
PubChem CID82771388
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
SMILESCCOC(=O)CC(O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H24N2O3/c1-2-21-16(20)12-15(19)13-17-8-10-18(11-9-17)14-6-4-3-5-7-14/h3-7,15,19H,2,8-13H2,1H3
InChIKeyABTWODPGVYANJY-UHFFFAOYSA-N
XLogP1.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzoate
CID 46664174
ethyl 4-(azocan-1-yl)-3-hydroxybutanoate
CID 82777815
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate
CID 95151612
(2R)-2-amino-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 177277413
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
ethyl 2-fluoro-4-(4-phenylpiperazin-1-yl)-3-piperidin-1-ylbutanoate
CID 175903513
ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 82768968
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate (CID 82771388) is ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate is CCOC(=O)CC(O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate?
The InChIKey is ABTWODPGVYANJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-21-16(20)12-15(19)13-17-8-10-18(11-9-17)14-6-4-3-5-7-14/h3-7,15,19H,2,8-13H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate?
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate has a molecular weight of 292.38 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate is sourced from PubChem (CID 82771388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).