1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride

C17H18ClNO6 — CID 175674657

IUPAC1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
SMILESCN(CC(=O)c1ccc(O)c(O)c1)CC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C17H17NO6.ClH/c1-18(8-16(23)10-2-4-12(19)14(21)6-10)9-17(24)11-3-5-13(20)15(22)7-11;/h2-7,19-22H,8-9H2,1H3;1H
InChIKeyHVPQYTNWXGGKRH-UHFFFAOYSA-N
MW367.79 g/mol
LogP1.93
Rot. Bonds6

About 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride

1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride (PubChem CID 175674657) has the molecular formula C17H18ClNO6 and a molecular weight of 367.79 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
PubChem CID175674657
Molecular FormulaC17H18ClNO6
Molecular Weight367.79 g/mol
Exact Mass367.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
SMILESCN(CC(=O)c1ccc(O)c(O)c1)CC(=O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C17H17NO6.ClH/c1-18(8-16(23)10-2-4-12(19)14(21)6-10)9-17(24)11-3-5-13(20)15(22)7-11;/h2-7,19-22H,8-9H2,1H3;1H
InChIKeyHVPQYTNWXGGKRH-UHFFFAOYSA-N
XLogP1.93
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Adrenalone
CID 7436
Ethanone, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-, hydrochloride (1:1)
CID 66136
1-(3,4-Dihydroxyphenyl)-2-((1-methylethyl)amino)ethanone
CID 8465
2-Amino-1-(3,4-dihydroxyphenyl)ethanone
CID 10359
1-(3,4-Dihydroxyphenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11219249
Isoproterenone hydrochloride
CID 2830496
2-(Cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethan-1-one--hydrogen chloride (1/1)
CID 2841226
Influenza virus-IN-1
CID 10470222
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide
CID 10062685
Ethanone, 2-(diethylamino)-1-(3,4-dihydroxyphenyl)-, hydrochloride
CID 458549
Acetophenone, 3',4'-dihydroxy-2-(1-pyrrolidinyl)-
CID 28130
Noradenalone hydrochloride
CID 199831

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride (CID 175674657) is 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride is CN(CC(=O)c1ccc(O)c(O)c1)CC(=O)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride?
The InChIKey is HVPQYTNWXGGKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6.ClH/c1-18(8-16(23)10-2-4-12(19)14(21)6-10)9-17(24)11-3-5-13(20)15(22)7-11;/h2-7,19-22H,8-9H2,1H3;1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride?
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride has a molecular weight of 367.79 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride is sourced from PubChem (CID 175674657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).