4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one

C23H26N2O3 — CID 5094990

IUPAC4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O3/c1-17-7-8-20-21(13-17)28-16-23(27)25(20)15-22(26)24-11-9-19(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,19H,9-12,14-16H2,1H3
InChIKeyLAKKHLHCRBNBQH-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.20
Rot. Bonds4

About 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one

4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one (PubChem CID 5094990) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
PubChem CID5094990
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)OCC(=O)N2CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O3/c1-17-7-8-20-21(13-17)28-16-23(27)25(20)15-22(26)24-11-9-19(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,19H,9-12,14-16H2,1H3
InChIKeyLAKKHLHCRBNBQH-UHFFFAOYSA-N
XLogP3.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one (CID 5094990) is 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)OCC(=O)N2CC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one?
The InChIKey is LAKKHLHCRBNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17-7-8-20-21(13-17)28-16-23(27)25(20)15-22(26)24-11-9-19(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,19H,9-12,14-16H2,1H3.
What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one?
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one has a molecular weight of 378.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 5094990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).