8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride

C22H24ClNO5 — CID 163331027

IUPAC8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc12.Cl
InChIInChI=1S/C22H23NO5.ClH/c1-3-23(4-2)12-16-18(24)7-6-15-21(25)17(13-28-22(15)16)14-5-8-19-20(11-14)27-10-9-26-19;/h5-8,11,13,24H,3-4,9-10,12H2,1-2H3;1H
InChIKeyWRJWBZVCGJIDRP-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.20
Rot. Bonds5

About 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride

8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride (PubChem CID 163331027) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride.

Molecular Properties

Compound Name8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride
PubChem CID163331027
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc12.Cl
InChIInChI=1S/C22H23NO5.ClH/c1-3-23(4-2)12-16-18(24)7-6-15-21(25)17(13-28-22(15)16)14-5-8-19-20(11-14)27-10-9-26-19;/h5-8,11,13,24H,3-4,9-10,12H2,1-2H3;1H
InChIKeyWRJWBZVCGJIDRP-UHFFFAOYSA-N
XLogP4.20
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(diethylaminomethyl)-7-hydroxy-3-phenylchromen-4-one;hydrochloride
CID 24746917
3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one
CID 5345034
8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 23849799
3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one
CID 5451599
[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
CID 4176737
8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
CID 126476262
8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6236047
8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6221763
[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium
CID 6984386
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
CID 1305812
7-hydroxy-8-(morpholin-4-ylmethyl)-3-phenylchromen-4-one;hydrochloride
CID 126476287
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
CID 131664670

Frequently Asked Questions

What is the IUPAC name of 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride?
The IUPAC name of 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride (CID 163331027) is 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride.
What is the SMILES notation for 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride?
The canonical SMILES for 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride is CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc12.Cl.
What is the InChIKey of 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride?
The InChIKey is WRJWBZVCGJIDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5.ClH/c1-3-23(4-2)12-16-18(24)7-6-15-21(25)17(13-28-22(15)16)14-5-8-19-20(11-14)27-10-9-26-19;/h5-8,11,13,24H,3-4,9-10,12H2,1-2H3;1H.
What are the key properties of 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride?
8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride has a molecular weight of 417.89 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride is sourced from PubChem (CID 163331027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).