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

C23H27N5O2 — CID 4906903

IUPAC3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
SMILESCCC(C(=O)N1CCN(c2cccc(C)c2C)CC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C23H27N5O2/c1-4-20(28-22(29)18-9-5-6-10-19(18)24-25-28)23(30)27-14-12-26(13-15-27)21-11-7-8-16(2)17(21)3/h5-11,20H,4,12-15H2,1-3H3
InChIKeyOCKKMEXJCJQLSI-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.71
Rot. Bonds4

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

3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one (PubChem CID 4906903) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
PubChem CID4906903
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
SMILESCCC(C(=O)N1CCN(c2cccc(C)c2C)CC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C23H27N5O2/c1-4-20(28-22(29)18-9-5-6-10-19(18)24-25-28)23(30)27-14-12-26(13-15-27)21-11-7-8-16(2)17(21)3/h5-11,20H,4,12-15H2,1-3H3
InChIKeyOCKKMEXJCJQLSI-UHFFFAOYSA-N
XLogP2.71
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 4910274
3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907590
3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione
CID 4906314
3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4900680
3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 29034203
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529
3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4909386
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62728459

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one (CID 4906903) is 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one is CCC(C(=O)N1CCN(c2cccc(C)c2C)CC1)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is OCKKMEXJCJQLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-4-20(28-22(29)18-9-5-6-10-19(18)24-25-28)23(30)27-14-12-26(13-15-27)21-11-7-8-16(2)17(21)3/h5-11,20H,4,12-15H2,1-3H3.
What are the key properties of 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one?
3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 405.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4906903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).