N-[(2,3,4-trihydroxyphenyl)methyl]acetamide

C9H11NO4 — CID 160759755

IUPACN-[(2,3,4-trihydroxyphenyl)methyl]acetamide
SMILESCC(=O)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C9H11NO4/c1-5(11)10-4-6-2-3-7(12)9(14)8(6)13/h2-3,12-14H,4H2,1H3,(H,10,11)
InChIKeyYHKKSLUFKMGALG-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.44
Rot. Bonds2

About N-[(2,3,4-trihydroxyphenyl)methyl]acetamide

N-[(2,3,4-trihydroxyphenyl)methyl]acetamide (PubChem CID 160759755) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is N-[(2,3,4-trihydroxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(2,3,4-trihydroxyphenyl)methyl]acetamide
PubChem CID160759755
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC NameN-[(2,3,4-trihydroxyphenyl)methyl]acetamide
SMILESCC(=O)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C9H11NO4/c1-5(11)10-4-6-2-3-7(12)9(14)8(6)13/h2-3,12-14H,4H2,1H3,(H,10,11)
InChIKeyYHKKSLUFKMGALG-UHFFFAOYSA-N
XLogP0.44
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-Acetyldopamine
CID 100526
Benzamide, N-octyl-3,4,5-trihydroxy-
CID 3063198
N-(3,4-dihydroxybenzyl)oleamide
CID 44454145
3,4,5-trihydroxy-N-propylbenzamide
CID 44304342
N-[(3,4-Dihydroxyphenyl)methyl]nonanamide
CID 44315768
CAPSAICIN_met007
CID 70898363
Benzamide, N-hexyl-3,4,5-trihydroxy-
CID 3062928
N-(3,4,5-trihydroxyphenethyl)oleamide
CID 23661707
3-(3,4-dihydroxyphenyl)-N-[2-(3,4,5-trihydroxyphenyl)ethyl]propanamide
CID 383151
Benzamide, N-dodecyl-3,4,5-trihydroxy-
CID 10404823
N-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide
CID 11558152
N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide;hydrate
CID 52949003

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4-trihydroxyphenyl)methyl]acetamide?
The IUPAC name of N-[(2,3,4-trihydroxyphenyl)methyl]acetamide (CID 160759755) is N-[(2,3,4-trihydroxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[(2,3,4-trihydroxyphenyl)methyl]acetamide?
The canonical SMILES for N-[(2,3,4-trihydroxyphenyl)methyl]acetamide is CC(=O)NCc1ccc(O)c(O)c1O.
What is the InChIKey of N-[(2,3,4-trihydroxyphenyl)methyl]acetamide?
The InChIKey is YHKKSLUFKMGALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5(11)10-4-6-2-3-7(12)9(14)8(6)13/h2-3,12-14H,4H2,1H3,(H,10,11).
What are the key properties of N-[(2,3,4-trihydroxyphenyl)methyl]acetamide?
N-[(2,3,4-trihydroxyphenyl)methyl]acetamide has a molecular weight of 197.19 g/mol, XLogP of 0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4-trihydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 160759755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).