2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide

C18H20N2O5 — CID 22750170

IUPAC2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide
SMILESCc1ccc(OCCNCC(=O)c2ccc(O)c(O)c2)c(C(N)=O)c1
InChIInChI=1S/C18H20N2O5/c1-11-2-5-17(13(8-11)18(19)24)25-7-6-20-10-16(23)12-3-4-14(21)15(22)9-12/h2-5,8-9,20-22H,6-7,10H2,1H3,(H2,19,24)
InChIKeyINWMYFVEANJLIQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.36
Rot. Bonds8

About 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide

2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide (PubChem CID 22750170) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide.

Molecular Properties

Compound Name2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide
PubChem CID22750170
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide
SMILESCc1ccc(OCCNCC(=O)c2ccc(O)c(O)c2)c(C(N)=O)c1
InChIInChI=1S/C18H20N2O5/c1-11-2-5-17(13(8-11)18(19)24)25-7-6-20-10-16(23)12-3-4-14(21)15(22)9-12/h2-5,8-9,20-22H,6-7,10H2,1H3,(H2,19,24)
InChIKeyINWMYFVEANJLIQ-UHFFFAOYSA-N
XLogP1.36
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,4-dimethylphenoxy)ethylamino]acetic acid
CID 94684404
1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]ethanone
CID 82102049
N-[2-(2-aminophenoxy)ethyl]-2-hydroxy-5-methylbenzamide
CID 61031629
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
2-[2-(4-methoxyphenoxy)ethylamino]-1-(4-methylphenyl)ethanone
CID 82101214
1-(3-amino-4-ethoxyphenyl)-2-(2-methoxyethylamino)ethanone
CID 82258583
5-fluoro-2-[2-(methylamino)ethoxy]benzamide
CID 63675006
2-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
CID 83039378
1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 50889220
1-(3-amino-4-ethoxyphenyl)-2-(3-ethoxypropylamino)ethanone
CID 82258588
4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide
CID 157213392
5-(2,5-dimethylphenoxy)-N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-2,2-dimethylpentanamide
CID 158479808

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide?
The IUPAC name of 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide (CID 22750170) is 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide.
What is the SMILES notation for 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide?
The canonical SMILES for 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide is Cc1ccc(OCCNCC(=O)c2ccc(O)c(O)c2)c(C(N)=O)c1.
What is the InChIKey of 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide?
The InChIKey is INWMYFVEANJLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-2-5-17(13(8-11)18(19)24)25-7-6-20-10-16(23)12-3-4-14(21)15(22)9-12/h2-5,8-9,20-22H,6-7,10H2,1H3,(H2,19,24).
What are the key properties of 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide?
2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide has a molecular weight of 344.37 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide is sourced from PubChem (CID 22750170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).