4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide

C22H24N2O6 — CID 175486642

IUPAC4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide
SMILESCOCC(Oc1ccc2oc(C)c(C(N)=O)c2c1C(CO)C(N)=O)c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-12-18(22(24)27)20-16(29-12)9-8-15(19(20)14(10-25)21(23)26)30-17(11-28-2)13-6-4-3-5-7-13/h3-9,14,17,25H,10-11H2,1-2H3,(H2,23,26)(H2,24,27)
InChIKeyMJPLOVJIYHSOEP-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.17
Rot. Bonds9

About 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide

4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 175486642) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide
PubChem CID175486642
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide
SMILESCOCC(Oc1ccc2oc(C)c(C(N)=O)c2c1C(CO)C(N)=O)c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-12-18(22(24)27)20-16(29-12)9-8-15(19(20)14(10-25)21(23)26)30-17(11-28-2)13-6-4-3-5-7-13/h3-9,14,17,25H,10-11H2,1-2H3,(H2,23,26)(H2,24,27)
InChIKeyMJPLOVJIYHSOEP-UHFFFAOYSA-N
XLogP2.17
TPSA138.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-[(2-fluorophenoxy)methyl]-2-methyl-1-benzofuran-3-carboxamide
CID 175486671
N-(1-hydroxy-3-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide;methanamine
CID 163379422
1-methoxy-2-[(1R)-2-methoxy-1-phenylethoxy]benzene
CID 139888612
4-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)-2-methyl-5-(pyridin-2-ylmethoxy)-1-benzofuran-3-carboxamide
CID 175480235
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
N-[4-(hydroxymethyl)oxan-4-yl]-5-(2-hydroxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide
CID 163379368
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 94029246
(2R)-2-amino-2-(2-methyl-1-benzofuran-3-yl)ethanol
CID 130731754
O-(2-methoxy-1-phenylethyl)hydroxylamine
CID 14103730
(2-phenoxy-2-phenylethyl) (2S)-2-aminopropanoate
CID 145114679
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379295
benzene;[(1R)-1,2-dimethoxyethyl]benzene
CID 178156280

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide (CID 175486642) is 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide is COCC(Oc1ccc2oc(C)c(C(N)=O)c2c1C(CO)C(N)=O)c1ccccc1.
What is the InChIKey of 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is MJPLOVJIYHSOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-12-18(22(24)27)20-16(29-12)9-8-15(19(20)14(10-25)21(23)26)30-17(11-28-2)13-6-4-3-5-7-13/h3-9,14,17,25H,10-11H2,1-2H3,(H2,23,26)(H2,24,27).
What are the key properties of 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide?
4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-3-hydroxy-1-oxopropan-2-yl)-5-(2-methoxy-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175486642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).