4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one

C23H27N3O3 — CID 35951831

IUPAC4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESO=C(CCN1C(=O)COc2ccccc21)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H27N3O3/c27-22(11-13-26-20-8-4-5-9-21(20)29-18-23(26)28)25-16-14-24(15-17-25)12-10-19-6-2-1-3-7-19/h1-9H,10-18H2
InChIKeyVTTMZFRYQIUWMA-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.19
Rot. Bonds6

About 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one

4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one (PubChem CID 35951831) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
PubChem CID35951831
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESO=C(CCN1C(=O)COc2ccccc21)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H27N3O3/c27-22(11-13-26-20-8-4-5-9-21(20)29-18-23(26)28)25-16-14-24(15-17-25)12-10-19-6-2-1-3-7-19/h1-9H,10-18H2
InChIKeyVTTMZFRYQIUWMA-UHFFFAOYSA-N
XLogP2.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 134045157
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 35367982
N-cyclohexyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxamide
CID 55575029
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55691867
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55479458
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
4-(3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 4653840

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one (CID 35951831) is 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one is O=C(CCN1C(=O)COc2ccccc21)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is VTTMZFRYQIUWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-22(11-13-26-20-8-4-5-9-21(20)29-18-23(26)28)25-16-14-24(15-17-25)12-10-19-6-2-1-3-7-19/h1-9H,10-18H2.
What are the key properties of 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 393.49 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 35951831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).