4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one

C18H26N2O2 — CID 59630032

IUPAC4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one
SMILESCCCc1ccc2c(c1)OCC(=O)N2CCN1CCCCC1
InChIInChI=1S/C18H26N2O2/c1-2-6-15-7-8-16-17(13-15)22-14-18(21)20(16)12-11-19-9-4-3-5-10-19/h7-8,13H,2-6,9-12,14H2,1H3
InChIKeyABRAHWTUPBLLGX-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.85
Rot. Bonds5

About 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one

4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one (PubChem CID 59630032) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one
PubChem CID59630032
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one
SMILESCCCc1ccc2c(c1)OCC(=O)N2CCN1CCCCC1
InChIInChI=1S/C18H26N2O2/c1-2-6-15-7-8-16-17(13-15)22-14-18(21)20(16)12-11-19-9-4-3-5-10-19/h7-8,13H,2-6,9-12,14H2,1H3
InChIKeyABRAHWTUPBLLGX-UHFFFAOYSA-N
XLogP2.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one (CID 59630032) is 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one is CCCc1ccc2c(c1)OCC(=O)N2CCN1CCCCC1.
What is the InChIKey of 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one?
The InChIKey is ABRAHWTUPBLLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-6-15-7-8-16-17(13-15)22-14-18(21)20(16)12-11-19-9-4-3-5-10-19/h7-8,13H,2-6,9-12,14H2,1H3.
What are the key properties of 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one?
4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one has a molecular weight of 302.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 59630032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).