3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one

C16H17NO3 — CID 750712

IUPAC3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one
SMILESCC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O
InChIInChI=1S/C16H17NO3/c1-11-10-14(15(12(2)18)16(19)20-11)17-9-8-13-6-4-3-5-7-13/h3-7,10,17H,8-9H2,1-2H3
InChIKeyMHSMCTLNHJGCQA-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.81
Rot. Bonds5

About 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one

3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one (PubChem CID 750712) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one.

Molecular Properties

Compound Name3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one
PubChem CID750712
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one
SMILESCC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O
InChIInChI=1S/C16H17NO3/c1-11-10-14(15(12(2)18)16(19)20-11)17-9-8-13-6-4-3-5-7-13/h3-7,10,17H,8-9H2,1-2H3
InChIKeyMHSMCTLNHJGCQA-UHFFFAOYSA-N
XLogP2.81
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one?
The IUPAC name of 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one (CID 750712) is 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one.
What is the SMILES notation for 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one?
The canonical SMILES for 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one is CC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O.
What is the InChIKey of 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one?
The InChIKey is MHSMCTLNHJGCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-10-14(15(12(2)18)16(19)20-11)17-9-8-13-6-4-3-5-7-13/h3-7,10,17H,8-9H2,1-2H3.
What are the key properties of 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one?
3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one has a molecular weight of 271.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-methyl-4-(2-phenylethylamino)pyran-2-one is sourced from PubChem (CID 750712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).