3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

C21H23N5O2 — CID 46458637

IUPAC3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCN1CCN(C(=O)CCn2nnc3ccccc3c2=O)C(c2ccccc2)C1
InChIInChI=1S/C21H23N5O2/c1-24-13-14-25(19(15-24)16-7-3-2-4-8-16)20(27)11-12-26-21(28)17-9-5-6-10-18(17)22-23-26/h2-10,19H,11-15H2,1H3
InChIKeyRDAULRBJKVMKOX-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.70
Rot. Bonds4

About 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 46458637) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID46458637
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCN1CCN(C(=O)CCn2nnc3ccccc3c2=O)C(c2ccccc2)C1
InChIInChI=1S/C21H23N5O2/c1-24-13-14-25(19(15-24)16-7-3-2-4-8-16)20(27)11-12-26-21(28)17-9-5-6-10-18(17)22-23-26/h2-10,19H,11-15H2,1H3
InChIKeyRDAULRBJKVMKOX-UHFFFAOYSA-N
XLogP1.70
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 71877279
2-(benzotriazol-1-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 51266720
2-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-3H-quinazolin-4-one
CID 137303622
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120572620
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120878575
3-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120656482
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
(2S,3aR,7aR)-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129466924

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 46458637) is 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is CN1CCN(C(=O)CCn2nnc3ccccc3c2=O)C(c2ccccc2)C1.
What is the InChIKey of 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is RDAULRBJKVMKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-24-13-14-25(19(15-24)16-7-3-2-4-8-16)20(27)11-12-26-21(28)17-9-5-6-10-18(17)22-23-26/h2-10,19H,11-15H2,1H3.
What are the key properties of 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 377.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 46458637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).