2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid

C14H19NO5 — CID 79457981

IUPAC2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid
SMILESCc1cccc(OCCC(=O)NCCOCC(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-11-3-2-4-12(9-11)20-7-5-13(16)15-6-8-19-10-14(17)18/h2-4,9H,5-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyBVBHKXVKHXKCMH-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.98
Rot. Bonds9

About 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid

2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid (PubChem CID 79457981) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid
PubChem CID79457981
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid
SMILESCc1cccc(OCCC(=O)NCCOCC(=O)O)c1
InChIInChI=1S/C14H19NO5/c1-11-3-2-4-12(9-11)20-7-5-13(16)15-6-8-19-10-14(17)18/h2-4,9H,5-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyBVBHKXVKHXKCMH-UHFFFAOYSA-N
XLogP0.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxyethoxy)ethyl]-3-(3-methylphenoxy)propanamide
CID 55023975
N-[2-(2-aminoethoxy)ethyl]-3-(3-methylphenoxy)propanamide
CID 63755365
N-[2-(methylamino)ethyl]-3-(3-methylphenoxy)propanamide
CID 62659653
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N-(3-aminobutyl)-3-(3-methylphenoxy)propanamide;hydrochloride
CID 119497343
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide
CID 113275332
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
N-[2-(diethylamino)ethyl]-4-(3-methylphenoxy)butanamide
CID 78782902
N-[2-(3-methoxyphenoxy)ethyl]-3-phenoxypropanamide
CID 113099798
N-(6-hydroxyhexyl)-4-(3-methylphenoxy)butanamide
CID 103919173
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid (CID 79457981) is 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid is Cc1cccc(OCCC(=O)NCCOCC(=O)O)c1.
What is the InChIKey of 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid?
The InChIKey is BVBHKXVKHXKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-11-3-2-4-12(9-11)20-7-5-13(16)15-6-8-19-10-14(17)18/h2-4,9H,5-8,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid?
2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid is sourced from PubChem (CID 79457981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).