(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol

C16H26N2O3 — CID 171189664

IUPAC(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCCOc1ccc([C@H](CCO)N2CCNCC2)cc1OC
InChIInChI=1S/C16H26N2O3/c1-3-21-15-5-4-13(12-16(15)20-2)14(6-11-19)18-9-7-17-8-10-18/h4-5,12,14,17,19H,3,6-11H2,1-2H3/t14-/m0/s1
InChIKeyGVNVUHKLONPESP-AWEZNQCLSA-N
MW294.40 g/mol
LogP1.42
Rot. Bonds7

About (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol

(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171189664) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171189664
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCCOc1ccc([C@H](CCO)N2CCNCC2)cc1OC
InChIInChI=1S/C16H26N2O3/c1-3-21-15-5-4-13(12-16(15)20-2)14(6-11-19)18-9-7-17-8-10-18/h4-5,12,14,17,19H,3,6-11H2,1-2H3/t14-/m0/s1
InChIKeyGVNVUHKLONPESP-AWEZNQCLSA-N
XLogP1.42
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
(3R)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189208
(3S)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189657
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173484
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303982
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
(2R)-2-(3,4-dimethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183326
(2S)-2-(3,4-dimethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171182890
1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
CID 3285664

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol (CID 171189664) is (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol is CCOc1ccc([C@H](CCO)N2CCNCC2)cc1OC.
What is the InChIKey of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is GVNVUHKLONPESP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-3-21-15-5-4-13(12-16(15)20-2)14(6-11-19)18-9-7-17-8-10-18/h4-5,12,14,17,19H,3,6-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 294.40 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171189664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).