6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one

C17H25N3O2 — CID 58896923

IUPAC6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)N1CCN(CCc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C17H25N3O2/c1-13(2)20-9-7-19(8-10-20)6-5-14-3-4-16-15(11-14)18-17(21)12-22-16/h3-4,11,13H,5-10,12H2,1-2H3,(H,18,21)
InChIKeyDDOHEUIBPBKEPT-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.59
Rot. Bonds4

About 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one

6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 58896923) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID58896923
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)N1CCN(CCc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C17H25N3O2/c1-13(2)20-9-7-19(8-10-20)6-5-14-3-4-16-15(11-14)18-17(21)12-22-16/h3-4,11,13H,5-10,12H2,1-2H3,(H,18,21)
InChIKeyDDOHEUIBPBKEPT-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
6-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 129186540
6-[2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10429675
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10073139
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 116924741
6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 96678081
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
CID 66716813
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one (CID 58896923) is 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one is CC(C)N1CCN(CCc2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DDOHEUIBPBKEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13(2)20-9-7-19(8-10-20)6-5-14-3-4-16-15(11-14)18-17(21)12-22-16/h3-4,11,13H,5-10,12H2,1-2H3,(H,18,21).
What are the key properties of 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 303.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 58896923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).