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

C22H24N4O2 — CID 16672276

IUPAC3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
SMILESCCC(C(=O)N1CCC(n2nnc3ccccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H24N4O2/c1-2-18(16-8-4-3-5-9-16)21(27)25-14-12-17(13-15-25)26-22(28)19-10-6-7-11-20(19)23-24-26/h3-11,17-18H,2,12-15H2,1H3
InChIKeyBKNRIWQFINIHMS-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.15
Rot. Bonds4

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

3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one (PubChem CID 16672276) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
PubChem CID16672276
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
SMILESCCC(C(=O)N1CCC(n2nnc3ccccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H24N4O2/c1-2-18(16-8-4-3-5-9-16)21(27)25-14-12-17(13-15-25)26-22(28)19-10-6-7-11-20(19)23-24-26/h3-11,17-18H,2,12-15H2,1H3
InChIKeyBKNRIWQFINIHMS-UHFFFAOYSA-N
XLogP3.15
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16675558
5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135963554
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
3-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 124850656
3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46408551
3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 121021774
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 53299079
1-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 129469236
3-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907767
3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907590
N-methyl-1-(2-phenylbutanoyl)piperidine-4-carboxamide
CID 43064111

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one (CID 16672276) is 3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one is CCC(C(=O)N1CCC(n2nnc3ccccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is BKNRIWQFINIHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-2-18(16-8-4-3-5-9-16)21(27)25-14-12-17(13-15-25)26-22(28)19-10-6-7-11-20(19)23-24-26/h3-11,17-18H,2,12-15H2,1H3.
What are the key properties of 3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one?
3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 376.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 16672276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).