3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one

C21H22N4O2 — CID 16675558

IUPAC3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
SMILESCC(C(=O)N1CCC(n2nnc3ccccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-15(16-7-3-2-4-8-16)20(26)24-13-11-17(12-14-24)25-21(27)18-9-5-6-10-19(18)22-23-25/h2-10,15,17H,11-14H2,1H3
InChIKeyQTORDRQREPPKEB-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.76
Rot. Bonds3

About 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one

3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one (PubChem CID 16675558) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
PubChem CID16675558
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
SMILESCC(C(=O)N1CCC(n2nnc3ccccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C21H22N4O2/c1-15(16-7-3-2-4-8-16)20(26)24-13-11-17(12-14-24)25-21(27)18-9-5-6-10-19(18)22-23-25/h2-10,15,17H,11-14H2,1H3
InChIKeyQTORDRQREPPKEB-UHFFFAOYSA-N
XLogP2.76
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16672276
3-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16669189
3-[1-(1-phenylcyclopentanecarbonyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16669188
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 53299079
3-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907767
3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46408551
3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
CID 7618889
4-(2-phenylpropanoyl)piperazine-1-carboxylic acid
CID 123978290
3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 95807617
2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
CID 51494309
3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907590

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one (CID 16675558) is 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one is CC(C(=O)N1CCC(n2nnc3ccccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is QTORDRQREPPKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15(16-7-3-2-4-8-16)20(26)24-13-11-17(12-14-24)25-21(27)18-9-5-6-10-19(18)22-23-25/h2-10,15,17H,11-14H2,1H3.
What are the key properties of 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one?
3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 362.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 16675558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).