1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride

C17H23BrClNO4 — CID 23620411

IUPAC1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCN(CC)C(C)OC(=O)c1oc2cc(OC)c(Br)cc2c1C.Cl
InChIInChI=1S/C17H22BrNO4.ClH/c1-6-19(7-2)11(4)22-17(20)16-10(3)12-8-13(18)15(21-5)9-14(12)23-16;/h8-9,11H,6-7H2,1-5H3;1H
InChIKeyOHTBOMHKLTVYCH-UHFFFAOYSA-N
MW420.73 g/mol
LogP4.78
Rot. Bonds6

About 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride

1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 23620411) has the molecular formula C17H23BrClNO4 and a molecular weight of 420.73 g/mol. Its IUPAC name is 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID23620411
Molecular FormulaC17H23BrClNO4
Molecular Weight420.73 g/mol
Exact Mass419.05
IUPAC Name1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCN(CC)C(C)OC(=O)c1oc2cc(OC)c(Br)cc2c1C.Cl
InChIInChI=1S/C17H22BrNO4.ClH/c1-6-19(7-2)11(4)22-17(20)16-10(3)12-8-13(18)15(21-5)9-14(12)23-16;/h8-9,11H,6-7H2,1-5H3;1H
InChIKeyOHTBOMHKLTVYCH-UHFFFAOYSA-N
XLogP4.78
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.73
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-bromo-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)-1-benzofuran-2-carboxylate
CID 7542830
5,7-Dibromo-6-methoxy-3-methyl-2-benzofurancarboxylic acid
CID 1068898
3-(Dimethylamino)propyl 6-methoxy-1-benzofuran-2-carboxylate
CID 71578092
2-(Diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate--hydrogen chloride (1/1)
CID 37224
2-Benzofurancarboxylic acid, 6-methoxy-3-methyl-, diethylaminoethyl ester, hydrochloride
CID 37228
2-Benzofurancarboxylic acid, 5-bromo-6-methoxy-3-methyl-, dimethlyaminoethyl ester, hydrochloride
CID 37230
2-Benzofurancarboxylic acid, 5,7-dibromo-6-methoxy-3-methyl-, diethylaminoethyl ester, hydrochloride
CID 37232
Ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 73351098
7-Bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carbaldehyde
CID 73354051
5-Bromo-4-hydroxy-3-methyl-benzofuran-2-carboxylic acid ethyl ester
CID 12542970
5-Bromo-6-methoxy-3-methyl-benzofuran-2-carboxylic acid
CID 744751
5-Bromo-6-methoxybenzofuran-2-carboxylic acid
CID 12355505

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride (CID 23620411) is 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride is CCN(CC)C(C)OC(=O)c1oc2cc(OC)c(Br)cc2c1C.Cl.
What is the InChIKey of 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is OHTBOMHKLTVYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4.ClH/c1-6-19(7-2)11(4)22-17(20)16-10(3)12-8-13(18)15(21-5)9-14(12)23-16;/h8-9,11H,6-7H2,1-5H3;1H.
What are the key properties of 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 420.73 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 23620411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).