N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide

C12H17NO4 — CID 90161790

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO4/c1-17-7-5-12(16)13-6-4-9-2-3-10(14)11(15)8-9/h2-3,8,14-15H,4-7H2,1H3,(H,13,16)
InChIKeyUQXCOWYEZNTORV-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.79
Rot. Bonds6

About N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide (PubChem CID 90161790) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
PubChem CID90161790
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO4/c1-17-7-5-12(16)13-6-4-9-2-3-10(14)11(15)8-9/h2-3,8,14-15H,4-7H2,1H3,(H,13,16)
InChIKeyUQXCOWYEZNTORV-UHFFFAOYSA-N
XLogP0.79
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 113199037
N-[2-(3,5-dichlorophenyl)ethyl]-3-methoxypropanamide
CID 110480475
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 122159315
2-[4-[2-(3-methoxypropanoylamino)ethyl]phenoxy]acetic acid
CID 119255509
3-methoxy-N-[2-[3-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]propanamide
CID 110480490
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
3,4-dihydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 103956666
2-(3,4-dihydroxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 113199035
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
CID 91123164

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide (CID 90161790) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide is COCCC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide?
The InChIKey is UQXCOWYEZNTORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-17-7-5-12(16)13-6-4-9-2-3-10(14)11(15)8-9/h2-3,8,14-15H,4-7H2,1H3,(H,13,16).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide has a molecular weight of 239.27 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide is sourced from PubChem (CID 90161790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).