4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one

C17H25N3O2 — CID 82255594

IUPAC4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(CC(C)N3CCNCC3)cc21
InChIInChI=1S/C17H25N3O2/c1-3-20-15-11-14(4-5-16(15)22-12-17(20)21)10-13(2)19-8-6-18-7-9-19/h4-5,11,13,18H,3,6-10,12H2,1-2H3
InChIKeyQNWAXVWOKVVNNC-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.27
Rot. Bonds4

About 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one

4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one (PubChem CID 82255594) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
PubChem CID82255594
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(CC(C)N3CCNCC3)cc21
InChIInChI=1S/C17H25N3O2/c1-3-20-15-11-14(4-5-16(15)22-12-17(20)21)10-13(2)19-8-6-18-7-9-19/h4-5,11,13,18H,3,6-10,12H2,1-2H3
InChIKeyQNWAXVWOKVVNNC-UHFFFAOYSA-N
XLogP1.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one (CID 82255594) is 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(CC(C)N3CCNCC3)cc21.
What is the InChIKey of 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is QNWAXVWOKVVNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-20-15-11-14(4-5-16(15)22-12-17(20)21)10-13(2)19-8-6-18-7-9-19/h4-5,11,13,18H,3,6-10,12H2,1-2H3.
What are the key properties of 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one?
4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 303.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82255594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).