[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride

C24H30ClNO6 — CID 52993884

IUPAC[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
SMILESCCN(CC)Cc1c(O)ccc2oc(C)c(C(=O)c3ccc(OC)c(OC)c3OC)c12.Cl
InChIInChI=1S/C24H29NO6.ClH/c1-7-25(8-2)13-16-17(26)10-12-18-21(16)20(14(3)31-18)22(27)15-9-11-19(28-4)24(30-6)23(15)29-5;/h9-12,26H,7-8,13H2,1-6H3;1H
InChIKeyCONNKJQYLFETKM-UHFFFAOYSA-N
MW463.96 g/mol
LogP4.97
Rot. Bonds9

About [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride

[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride (PubChem CID 52993884) has the molecular formula C24H30ClNO6 and a molecular weight of 463.96 g/mol. Its IUPAC name is [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
PubChem CID52993884
Molecular FormulaC24H30ClNO6
Molecular Weight463.96 g/mol
Exact Mass463.18
IUPAC Name[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
SMILESCCN(CC)Cc1c(O)ccc2oc(C)c(C(=O)c3ccc(OC)c(OC)c3OC)c12.Cl
InChIInChI=1S/C24H29NO6.ClH/c1-7-25(8-2)13-16-17(26)10-12-18-21(16)20(14(3)31-18)22(27)15-9-11-19(28-4)24(30-6)23(15)29-5;/h9-12,26H,7-8,13H2,1-6H3;1H
InChIKeyCONNKJQYLFETKM-UHFFFAOYSA-N
XLogP4.97
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride with MolForge

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Related Compounds

ethyl 4-(diethylaminomethyl)-2-(diethylaminomethylsulfanylmethyl)-5-hydroxy-1-benzofuran-3-carboxylate;dihydrochloride
CID 52997302
2-(diethylamino)ethyl 2,3,4-trimethoxybenzoate;hydrochloride
CID 54609530
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
CID 24834988
[4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone
CID 759871
(2-methoxyphenyl)-(2-methyl-1-benzofuran-3-yl)methanone
CID 14018362
(2,4-dimethoxyphenyl)-(5-hydroxy-2-methyl-1-benzofuran-3-yl)methanone
CID 877252
[3,4-dimethoxy-2-(methoxymethoxy)phenyl]-[2-(methoxymethoxy)phenyl]methanone
CID 19812692
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
ethyl 3-[(2,3,4-trimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8509793
(2-methylthiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 102839751
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922

Frequently Asked Questions

What is the IUPAC name of [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride (CID 52993884) is [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride is CCN(CC)Cc1c(O)ccc2oc(C)c(C(=O)c3ccc(OC)c(OC)c3OC)c12.Cl.
What is the InChIKey of [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride?
The InChIKey is CONNKJQYLFETKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6.ClH/c1-7-25(8-2)13-16-17(26)10-12-18-21(16)20(14(3)31-18)22(27)15-9-11-19(28-4)24(30-6)23(15)29-5;/h9-12,26H,7-8,13H2,1-6H3;1H.
What are the key properties of [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride?
[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride has a molecular weight of 463.96 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 52993884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).