[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride

C17H19ClN2O4 — CID 126478144

IUPAC[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride
SMILESCc1nc(C)c(C(=O)c2coc3ccc(O)c(CN(C)C)c23)o1.Cl
InChIInChI=1S/C17H18N2O4.ClH/c1-9-17(23-10(2)18-9)16(21)12-8-22-14-6-5-13(20)11(15(12)14)7-19(3)4;/h5-6,8,20H,7H2,1-4H3;1H
InChIKeyDSNIYFLCBIVUCO-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.46
Rot. Bonds4

About [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride

[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride (PubChem CID 126478144) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride
PubChem CID126478144
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride
SMILESCc1nc(C)c(C(=O)c2coc3ccc(O)c(CN(C)C)c23)o1.Cl
InChIInChI=1S/C17H18N2O4.ClH/c1-9-17(23-10(2)18-9)16(21)12-8-22-14-6-5-13(20)11(15(12)14)7-19(3)4;/h5-6,8,20H,7H2,1-4H3;1H
InChIKeyDSNIYFLCBIVUCO-UHFFFAOYSA-N
XLogP3.46
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride?
The IUPAC name of [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride (CID 126478144) is [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride?
The canonical SMILES for [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride is Cc1nc(C)c(C(=O)c2coc3ccc(O)c(CN(C)C)c23)o1.Cl.
What is the InChIKey of [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride?
The InChIKey is DSNIYFLCBIVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4.ClH/c1-9-17(23-10(2)18-9)16(21)12-8-22-14-6-5-13(20)11(15(12)14)7-19(3)4;/h5-6,8,20H,7H2,1-4H3;1H.
What are the key properties of [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride?
[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride has a molecular weight of 350.80 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 126478144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).