6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

C17H22N2O3 — CID 3225008

IUPAC6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCCC(C)C1)C(=O)CO2
InChIInChI=1S/C17H22N2O3/c1-12-5-6-15-14(8-12)19(17(21)11-22-15)10-16(20)18-7-3-4-13(2)9-18/h5-6,8,13H,3-4,7,9-11H2,1-2H3
InChIKeyMPFHCVDZGYTNDB-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.98
Rot. Bonds2

About 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 3225008) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID3225008
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCCC(C)C1)C(=O)CO2
InChIInChI=1S/C17H22N2O3/c1-12-5-6-15-14(8-12)19(17(21)11-22-15)10-16(20)18-7-3-4-13(2)9-18/h5-6,8,13H,3-4,7,9-11H2,1-2H3
InChIKeyMPFHCVDZGYTNDB-UHFFFAOYSA-N
XLogP1.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 3225008) is 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(CC(=O)N1CCCC(C)C1)C(=O)CO2.
What is the InChIKey of 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is MPFHCVDZGYTNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-5-6-15-14(8-12)19(17(21)11-22-15)10-16(20)18-7-3-4-13(2)9-18/h5-6,8,13H,3-4,7,9-11H2,1-2H3.
What are the key properties of 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 302.37 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3225008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).