3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one

C25H33N5O2 — CID 15940684

IUPAC3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one
SMILESCCCOc1ccccc1N1CCN(CCCCCn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C25H33N5O2/c1-2-20-32-24-13-7-6-12-23(24)29-18-16-28(17-19-29)14-8-3-9-15-30-25(31)21-10-4-5-11-22(21)26-27-30/h4-7,10-13H,2-3,8-9,14-20H2,1H3
InChIKeyHTICISWLILDZNV-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.57
Rot. Bonds10

About 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one

3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one (PubChem CID 15940684) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one
PubChem CID15940684
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one
SMILESCCCOc1ccccc1N1CCN(CCCCCn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C25H33N5O2/c1-2-20-32-24-13-7-6-12-23(24)29-18-16-28(17-19-29)14-8-3-9-15-30-25(31)21-10-4-5-11-22(21)26-27-30/h4-7,10-13H,2-3,8-9,14-20H2,1H3
InChIKeyHTICISWLILDZNV-UHFFFAOYSA-N
XLogP3.57
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-1,2,3-benzotriazin-4-one
CID 24777372
3-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 15940841
3-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4900680
3-[3-[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 11952335
4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one
CID 15549348
dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate
CID 142671396
2-ethyl-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]phthalazine-1,4-dione
CID 110184124
4-[4-[4-(2-methoxyphenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10110269
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 4910274
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one (CID 15940684) is 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one is CCCOc1ccccc1N1CCN(CCCCCn2nnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one?
The InChIKey is HTICISWLILDZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-2-20-32-24-13-7-6-12-23(24)29-18-16-28(17-19-29)14-8-3-9-15-30-25(31)21-10-4-5-11-22(21)26-27-30/h4-7,10-13H,2-3,8-9,14-20H2,1H3.
What are the key properties of 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one?
3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one has a molecular weight of 435.57 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 15940684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).