3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium

C23H33N4O3SY- — CID 168982974

IUPAC3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium
SMILESCNS.C[N-]C.Cc1c(N)cccc1Cc1c(CN(C)C)c2ccc(O)cc2oc1=O.[Y]
InChIInChI=1S/C20H22N2O3.C2H6N.CH5NS.Y/c1-12-13(5-4-6-18(12)21)9-16-17(11-22(2)3)15-8-7-14(23)10-19(15)25-20(16)24;1-3-2;1-2-3;/h4-8,10,23H,9,11,21H2,1-3H3;1-2H3;2-3H,1H3;/q;-1;;
InChIKeyHJCUQRIWBNCSPL-UHFFFAOYSA-N
MW534.52 g/mol
LogP3.71
Rot. Bonds4

About 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium

3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium (PubChem CID 168982974) has the molecular formula C23H33N4O3SY- and a molecular weight of 534.52 g/mol. Its IUPAC name is 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium.

Molecular Properties

Compound Name3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium
PubChem CID168982974
Molecular FormulaC23H33N4O3SY-
Molecular Weight534.52 g/mol
Exact Mass534.13
IUPAC Name3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium
SMILESCNS.C[N-]C.Cc1c(N)cccc1Cc1c(CN(C)C)c2ccc(O)cc2oc1=O.[Y]
InChIInChI=1S/C20H22N2O3.C2H6N.CH5NS.Y/c1-12-13(5-4-6-18(12)21)9-16-17(11-22(2)3)15-8-7-14(23)10-19(15)25-20(16)24;1-3-2;1-2-3;/h4-8,10,23H,9,11,21H2,1-3H3;1-2H3;2-3H,1H3;/q;-1;;
InChIKeyHJCUQRIWBNCSPL-UHFFFAOYSA-N
XLogP3.71
TPSA105.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one
CID 168982880
3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium
CID 168982928
CID 88930307
CID 88930307
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736
8-[(dimethylamino)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 170381068
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982897
3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one
CID 171565865

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium?
The IUPAC name of 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium (CID 168982974) is 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium.
What is the SMILES notation for 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium?
The canonical SMILES for 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium is CNS.C[N-]C.Cc1c(N)cccc1Cc1c(CN(C)C)c2ccc(O)cc2oc1=O.[Y].
What is the InChIKey of 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium?
The InChIKey is HJCUQRIWBNCSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3.C2H6N.CH5NS.Y/c1-12-13(5-4-6-18(12)21)9-16-17(11-22(2)3)15-8-7-14(23)10-19(15)25-20(16)24;1-3-2;1-2-3;/h4-8,10,23H,9,11,21H2,1-3H3;1-2H3;2-3H,1H3;/q;-1;;.
What are the key properties of 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium?
3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium has a molecular weight of 534.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium is sourced from PubChem (CID 168982974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).