2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid

C18H22NO6P — CID 659647

IUPAC2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid
SMILESCOCCN(Cc1ccccc1)P(=O)(O)c1ccccc1OCC(=O)O
InChIInChI=1S/C18H22NO6P/c1-24-12-11-19(13-15-7-3-2-4-8-15)26(22,23)17-10-6-5-9-16(17)25-14-18(20)21/h2-10H,11-14H2,1H3,(H,20,21)(H,22,23)
InChIKeyITPYSVOUZUITQB-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.11
Rot. Bonds10

About 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid

2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid (PubChem CID 659647) has the molecular formula C18H22NO6P and a molecular weight of 379.35 g/mol. Its IUPAC name is 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid
PubChem CID659647
Molecular FormulaC18H22NO6P
Molecular Weight379.35 g/mol
Exact Mass379.12
IUPAC Name2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid
SMILESCOCCN(Cc1ccccc1)P(=O)(O)c1ccccc1OCC(=O)O
InChIInChI=1S/C18H22NO6P/c1-24-12-11-19(13-15-7-3-2-4-8-15)26(22,23)17-10-6-5-9-16(17)25-14-18(20)21/h2-10H,11-14H2,1H3,(H,20,21)(H,22,23)
InChIKeyITPYSVOUZUITQB-UHFFFAOYSA-N
XLogP2.11
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid (CID 659647) is 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid is COCCN(Cc1ccccc1)P(=O)(O)c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid?
The InChIKey is ITPYSVOUZUITQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO6P/c1-24-12-11-19(13-15-7-3-2-4-8-15)26(22,23)17-10-6-5-9-16(17)25-14-18(20)21/h2-10H,11-14H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid?
2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid has a molecular weight of 379.35 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid is sourced from PubChem (CID 659647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).