3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one

C22H25N5O2 — CID 4907590

IUPAC3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
SMILESCCC(C(=O)N1CCN(Cc2ccccc2)CC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C22H25N5O2/c1-2-20(27-21(28)18-10-6-7-11-19(18)23-24-27)22(29)26-14-12-25(13-15-26)16-17-8-4-3-5-9-17/h3-11,20H,2,12-16H2,1H3
InChIKeyINMIDAKUDAQPDW-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.09
Rot. Bonds5

About 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one

3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one (PubChem CID 4907590) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
PubChem CID4907590
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
SMILESCCC(C(=O)N1CCN(Cc2ccccc2)CC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C22H25N5O2/c1-2-20(27-21(28)18-10-6-7-11-19(18)23-24-27)22(29)26-14-12-25(13-15-26)16-17-8-4-3-5-9-17/h3-11,20H,2,12-16H2,1H3
InChIKeyINMIDAKUDAQPDW-UHFFFAOYSA-N
XLogP2.09
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 29034203
3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]quinazolin-4-one
CID 4975827
3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 4906903
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
3-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907767
3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
CID 7618889
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 26787483
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16672276
(2S)-N-(2-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 7618525

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one (CID 4907590) is 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one is CCC(C(=O)N1CCN(Cc2ccccc2)CC1)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is INMIDAKUDAQPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-20(27-21(28)18-10-6-7-11-19(18)23-24-27)22(29)26-14-12-25(13-15-26)16-17-8-4-3-5-9-17/h3-11,20H,2,12-16H2,1H3.
What are the key properties of 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?
3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 391.48 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4907590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).