8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one

C23H25NO5 — CID 6221763

IUPAC8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
SMILESCCCCN(C)Cc1c(O)ccc2cc(-c3ccc4c(c3)OCCO4)c(=O)oc12
InChIInChI=1S/C23H25NO5/c1-3-4-9-24(2)14-18-19(25)7-5-16-12-17(23(26)29-22(16)18)15-6-8-20-21(13-15)28-11-10-27-20/h5-8,12-13,25H,3-4,9-11,14H2,1-2H3
InChIKeyBZOSSQQBRJTVNF-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.17
Rot. Bonds6

About 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one

8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one (PubChem CID 6221763) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
PubChem CID6221763
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
SMILESCCCCN(C)Cc1c(O)ccc2cc(-c3ccc4c(c3)OCCO4)c(=O)oc12
InChIInChI=1S/C23H25NO5/c1-3-4-9-24(2)14-18-19(25)7-5-16-12-17(23(26)29-22(16)18)15-6-8-20-21(13-15)28-11-10-27-20/h5-8,12-13,25H,3-4,9-11,14H2,1-2H3
InChIKeyBZOSSQQBRJTVNF-UHFFFAOYSA-N
XLogP4.17
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6236047
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6236023
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6217414
3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
CID 136753014
8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride
CID 163331027
8-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-methylamino]methyl]-7-hydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 125428756
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6983795
16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one
CID 101389724
3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
CID 44562448
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxypyran-2-one
CID 54713211

Frequently Asked Questions

What is the IUPAC name of 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one?
The IUPAC name of 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one (CID 6221763) is 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one.
What is the SMILES notation for 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one?
The canonical SMILES for 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one is CCCCN(C)Cc1c(O)ccc2cc(-c3ccc4c(c3)OCCO4)c(=O)oc12.
What is the InChIKey of 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one?
The InChIKey is BZOSSQQBRJTVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-4-9-24(2)14-18-19(25)7-5-16-12-17(23(26)29-22(16)18)15-6-8-20-21(13-15)28-11-10-27-20/h5-8,12-13,25H,3-4,9-11,14H2,1-2H3.
What are the key properties of 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one?
8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one has a molecular weight of 395.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one is sourced from PubChem (CID 6221763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).