2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid

C20H23NO5 — CID 18997241

IUPAC2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid
SMILESCC(=O)OC(CNCCOc1ccc(CC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H23NO5/c1-15(22)26-19(17-5-3-2-4-6-17)14-21-11-12-25-18-9-7-16(8-10-18)13-20(23)24/h2-10,19,21H,11-14H2,1H3,(H,23,24)
InChIKeyNIHJQUIVUPXERG-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.59
Rot. Bonds10

About 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid

2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid (PubChem CID 18997241) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid
PubChem CID18997241
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid
SMILESCC(=O)OC(CNCCOc1ccc(CC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H23NO5/c1-15(22)26-19(17-5-3-2-4-6-17)14-21-11-12-25-18-9-7-16(8-10-18)13-20(23)24/h2-10,19,21H,11-14H2,1H3,(H,23,24)
InChIKeyNIHJQUIVUPXERG-UHFFFAOYSA-N
XLogP2.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
CID 71297113
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
CID 18434378
1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
CID 23169489
1-[4-[2-[(3-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]propan-2-one
CID 67832749
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
2-[4-[2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 54157516
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid
CID 175008580
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796
N-benzhydryl-2-(4-ethoxyphenyl)acetamide
CID 26735218
2-acetamido-3-(3-phenoxypropylamino)propanoic acid
CID 64580883

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid (CID 18997241) is 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid is CC(=O)OC(CNCCOc1ccc(CC(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid?
The InChIKey is NIHJQUIVUPXERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-15(22)26-19(17-5-3-2-4-6-17)14-21-11-12-25-18-9-7-16(8-10-18)13-20(23)24/h2-10,19,21H,11-14H2,1H3,(H,23,24).
What are the key properties of 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid?
2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 18997241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).