(2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate

C21H25NO6 — CID 55771663

IUPAC(2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate
SMILESCCOc1ccccc1OC(=O)c1ccc(OCC(=O)NC(C)C)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-5-26-16-8-6-7-9-18(16)28-21(24)15-10-11-17(19(12-15)25-4)27-13-20(23)22-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,23)
InChIKeyOJTCUPZNHKUMAH-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.22
Rot. Bonds9

About (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate

(2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate (PubChem CID 55771663) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate
PubChem CID55771663
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate
SMILESCCOc1ccccc1OC(=O)c1ccc(OCC(=O)NC(C)C)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-5-26-16-8-6-7-9-18(16)28-21(24)15-10-11-17(19(12-15)25-4)27-13-20(23)22-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,23)
InChIKeyOJTCUPZNHKUMAH-UHFFFAOYSA-N
XLogP3.22
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydrazinecarbonyl)-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 167446840
2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
CID 24692965
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
ethene;3-methoxy-N-methyl-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 167446651
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120507137
methyl 3-methoxy-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethoxy]benzoate
CID 17438151
N-[(2R)-2-(ethylamino)propyl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120654487
2-(2-ethoxyphenoxy)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 9051491
2-(2-ethoxyphenoxy)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 46828544
N-(2-amino-2-oxo-1-phenylethyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55776273
2-[2-ethoxy-4-(ethylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43278166
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-N-propan-2-ylacetamide
CID 78931532

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate?
The IUPAC name of (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate (CID 55771663) is (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate.
What is the SMILES notation for (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate?
The canonical SMILES for (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate is CCOc1ccccc1OC(=O)c1ccc(OCC(=O)NC(C)C)c(OC)c1.
What is the InChIKey of (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate?
The InChIKey is OJTCUPZNHKUMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-5-26-16-8-6-7-9-18(16)28-21(24)15-10-11-17(19(12-15)25-4)27-13-20(23)22-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,23).
What are the key properties of (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate?
(2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate has a molecular weight of 387.43 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoate is sourced from PubChem (CID 55771663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).