3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one

C25H31N5O2 — CID 4900680

IUPAC3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(N2CCN(C(=O)CCCCCn3nnc4ccccc4c3=O)CC2)c1C
InChIInChI=1S/C25H31N5O2/c1-19-9-8-12-23(20(19)2)28-15-17-29(18-16-28)24(31)13-4-3-7-14-30-25(32)21-10-5-6-11-22(21)26-27-30/h5-6,8-12H,3-4,7,13-18H2,1-2H3
InChIKeyFSTNHWOFQJAKCU-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.32
Rot. Bonds7

About 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one

3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one (PubChem CID 4900680) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
PubChem CID4900680
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(N2CCN(C(=O)CCCCCn3nnc4ccccc4c3=O)CC2)c1C
InChIInChI=1S/C25H31N5O2/c1-19-9-8-12-23(20(19)2)28-15-17-29(18-16-28)24(31)13-4-3-7-14-30-25(32)21-10-5-6-11-22(21)26-27-30/h5-6,8-12H,3-4,7,13-18H2,1-2H3
InChIKeyFSTNHWOFQJAKCU-UHFFFAOYSA-N
XLogP3.32
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 52897905
3-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 4906903
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-1,2,3-benzotriazin-4-one
CID 24777372
3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 27826035
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
CID 9271204
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55921868
3-(benzimidazol-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 40708470

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one (CID 4900680) is 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one is Cc1cccc(N2CCN(C(=O)CCCCCn3nnc4ccccc4c3=O)CC2)c1C.
What is the InChIKey of 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one?
The InChIKey is FSTNHWOFQJAKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-19-9-8-12-23(20(19)2)28-15-17-29(18-16-28)24(31)13-4-3-7-14-30-25(32)21-10-5-6-11-22(21)26-27-30/h5-6,8-12H,3-4,7,13-18H2,1-2H3.
What are the key properties of 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one?
3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one has a molecular weight of 433.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4900680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).