2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide

C15H20N2O4 — CID 144576215

IUPAC2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide
SMILESCNc1ccc2c(c1)C1CC(CC(N)=O)OC(CO)C1O2
InChIInChI=1S/C15H20N2O4/c1-17-8-2-3-12-10(4-8)11-5-9(6-14(16)19)20-13(7-18)15(11)21-12/h2-4,9,11,13,15,17-18H,5-7H2,1H3,(H2,16,19)
InChIKeyJTWQFXVAASPKMU-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.60
Rot. Bonds4

About 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide

2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide (PubChem CID 144576215) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide
PubChem CID144576215
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide
SMILESCNc1ccc2c(c1)C1CC(CC(N)=O)OC(CO)C1O2
InChIInChI=1S/C15H20N2O4/c1-17-8-2-3-12-10(4-8)11-5-9(6-14(16)19)20-13(7-18)15(11)21-12/h2-4,9,11,13,15,17-18H,5-7H2,1H3,(H2,16,19)
InChIKeyJTWQFXVAASPKMU-UHFFFAOYSA-N
XLogP0.60
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide?
The IUPAC name of 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide (CID 144576215) is 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide.
What is the SMILES notation for 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide?
The canonical SMILES for 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide is CNc1ccc2c(c1)C1CC(CC(N)=O)OC(CO)C1O2.
What is the InChIKey of 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide?
The InChIKey is JTWQFXVAASPKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-17-8-2-3-12-10(4-8)11-5-9(6-14(16)19)20-13(7-18)15(11)21-12/h2-4,9,11,13,15,17-18H,5-7H2,1H3,(H2,16,19).
What are the key properties of 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide?
2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide has a molecular weight of 292.34 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)-6-(methylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetamide is sourced from PubChem (CID 144576215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).