sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate

C19H21N2NaO3 — CID 58902527

IUPACsodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate
SMILESO=C([O-])CCN1CCN(c2ccc(Oc3ccccc3)cc2)CC1.[Na+]
InChIInChI=1S/C19H22N2O3.Na/c22-19(23)10-11-20-12-14-21(15-13-20)16-6-8-18(9-7-16)24-17-4-2-1-3-5-17;/h1-9H,10-15H2,(H,22,23);/q;+1/p-1
InChIKeyNHIZGTIYWAJOCO-UHFFFAOYSA-M
MW348.38 g/mol
LogP-1.26
Rot. Bonds6

About sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate

sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate (PubChem CID 58902527) has the molecular formula C19H21N2NaO3 and a molecular weight of 348.38 g/mol. Its IUPAC name is sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate
PubChem CID58902527
Molecular FormulaC19H21N2NaO3
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Namesodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate
SMILESO=C([O-])CCN1CCN(c2ccc(Oc3ccccc3)cc2)CC1.[Na+]
InChIInChI=1S/C19H22N2O3.Na/c22-19(23)10-11-20-12-14-21(15-13-20)16-6-8-18(9-7-16)24-17-4-2-1-3-5-17;/h1-9H,10-15H2,(H,22,23);/q;+1/p-1
InChIKeyNHIZGTIYWAJOCO-UHFFFAOYSA-M
XLogP-1.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-5-[4-(4-phenoxyphenyl)piperazin-1-yl]pentanoic acid
CID 2051581
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
1-(4-phenoxyphenyl)-3-(4-propylpiperazin-1-yl)propan-1-one
CID 15870243
1-(4-phenoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82051060
N-benzyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109018803
3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanoic acid
CID 134069455
(2S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366167
3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid
CID 82124984
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-phenoxyphenoxy)acetamide
CID 26052735
3-(2-hydroxyphenoxy)-1-[4-(4-phenoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741032
sodium 3-[2,4-dioxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate
CID 23696861
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate?
The IUPAC name of sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate (CID 58902527) is sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate.
What is the SMILES notation for sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate?
The canonical SMILES for sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate is O=C([O-])CCN1CCN(c2ccc(Oc3ccccc3)cc2)CC1.[Na+].
What is the InChIKey of sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate?
The InChIKey is NHIZGTIYWAJOCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N2O3.Na/c22-19(23)10-11-20-12-14-21(15-13-20)16-6-8-18(9-7-16)24-17-4-2-1-3-5-17;/h1-9H,10-15H2,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate?
sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate has a molecular weight of 348.38 g/mol, XLogP of -1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-(4-phenoxyphenyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 58902527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).