1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone

C18H29NO4 — CID 3026300

IUPAC1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone
SMILESCCCCCCCCOCCNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H29NO4/c1-2-3-4-5-6-7-11-23-12-10-19-14-18(22)15-8-9-16(20)17(21)13-15/h8-9,13,19-21H,2-7,10-12,14H2,1H3
InChIKeyFDXRGSXLFCWZSG-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.25
Rot. Bonds13

About 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone

1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone (PubChem CID 3026300) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone
PubChem CID3026300
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone
SMILESCCCCCCCCOCCNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H29NO4/c1-2-3-4-5-6-7-11-23-12-10-19-14-18(22)15-8-9-16(20)17(21)13-15/h8-9,13,19-21H,2-7,10-12,14H2,1H3
InChIKeyFDXRGSXLFCWZSG-UHFFFAOYSA-N
XLogP3.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone
CID 3026301
decyl 3,4-dihydroxybenzoate
CID 10063047
pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
CID 148560327
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid
CID 171700708
2-(hexylamino)-1-(4-methylphenyl)ethanone
CID 82101213
2-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]ethoxy]-5-methylbenzamide
CID 22750170
2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone
CID 82101568
1-(4-chlorophenyl)-2-(hexylamino)ethanone
CID 82101441
2-(pentylamino)-1-(4-propoxyphenyl)ethanone
CID 82101921
2-(hexylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82101388
1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]ethanone
CID 82102049

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone (CID 3026300) is 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone is CCCCCCCCOCCNCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone?
The InChIKey is FDXRGSXLFCWZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-11-23-12-10-19-14-18(22)15-8-9-16(20)17(21)13-15/h8-9,13,19-21H,2-7,10-12,14H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone?
1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone has a molecular weight of 323.43 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone is sourced from PubChem (CID 3026300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).