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

C22H25N5O2 — CID 52897905

IUPAC3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(N2CCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)c(C)c1
InChIInChI=1S/C22H25N5O2/c1-16-7-8-20(17(2)15-16)25-11-13-26(14-12-25)21(28)9-10-27-22(29)18-5-3-4-6-19(18)23-24-27/h3-8,15H,9-14H2,1-2H3
InChIKeyIPCJLVZTSGHBBC-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.15
Rot. Bonds4

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

3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 52897905) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID52897905
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(N2CCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)c(C)c1
InChIInChI=1S/C22H25N5O2/c1-16-7-8-20(17(2)15-16)25-11-13-26(14-12-25)21(28)9-10-27-22(29)18-5-3-4-6-19(18)23-24-27/h3-8,15H,9-14H2,1-2H3
InChIKeyIPCJLVZTSGHBBC-UHFFFAOYSA-N
XLogP2.15
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4900680
3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 36632317
3-[3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 30951087
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 4910274
3-[3-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 112802213
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377
3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 32649128
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
3-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55921868

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 52897905) is 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is Cc1ccc(N2CCN(C(=O)CCn3nnc4ccccc4c3=O)CC2)c(C)c1.
What is the InChIKey of 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is IPCJLVZTSGHBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-7-8-20(17(2)15-16)25-11-13-26(14-12-25)21(28)9-10-27-22(29)18-5-3-4-6-19(18)23-24-27/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 391.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 52897905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).