sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate

C22H27N2NaO3 — CID 23693343

IUPACsodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate
SMILESO=C([O-])CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.[Na+]
InChIInChI=1S/C22H28N2O3.Na/c25-21(26)11-12-23-13-15-24(16-14-23)17-18-27-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-10,22H,11-18H2,(H,25,26);/q;+1/p-1
InChIKeyVRHMAUWXPIFSEC-UHFFFAOYSA-M
MW390.46 g/mol
LogP-1.45
Rot. Bonds9

About sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate

sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate (PubChem CID 23693343) has the molecular formula C22H27N2NaO3 and a molecular weight of 390.46 g/mol. Its IUPAC name is sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate
PubChem CID23693343
Molecular FormulaC22H27N2NaO3
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Namesodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate
SMILESO=C([O-])CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.[Na+]
InChIInChI=1S/C22H28N2O3.Na/c25-21(26)11-12-23-13-15-24(16-14-23)17-18-27-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-10,22H,11-18H2,(H,25,26);/q;+1/p-1
InChIKeyVRHMAUWXPIFSEC-UHFFFAOYSA-M
XLogP-1.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate?
The IUPAC name of sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate (CID 23693343) is sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate?
The canonical SMILES for sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate is O=C([O-])CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.[Na+].
What is the InChIKey of sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate?
The InChIKey is VRHMAUWXPIFSEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N2O3.Na/c25-21(26)11-12-23-13-15-24(16-14-23)17-18-27-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20;/h1-10,22H,11-18H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate?
sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate has a molecular weight of 390.46 g/mol, XLogP of -1.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 23693343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).