3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one

C16H24N4O — CID 62566724

IUPAC3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one
SMILESCCCCCC(C)NCCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H24N4O/c1-3-4-5-8-13(2)17-11-12-20-16(21)14-9-6-7-10-15(14)18-19-20/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3
InChIKeyPTQZWELOHGSITK-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.35
Rot. Bonds8

About 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one

3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one (PubChem CID 62566724) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one
PubChem CID62566724
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one
SMILESCCCCCC(C)NCCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H24N4O/c1-3-4-5-8-13(2)17-11-12-20-16(21)14-9-6-7-10-15(14)18-19-20/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3
InChIKeyPTQZWELOHGSITK-UHFFFAOYSA-N
XLogP2.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(pentan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one
CID 62566912
3-[2-(heptan-2-ylamino)ethyl]quinazolin-4-one
CID 62563376
N-[2-(benzotriazol-1-yl)ethyl]pentan-2-amine
CID 55087940
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
2-cyano-3-oxo-5-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpentanamide
CID 60501411
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
N-[(2S)-2-ethylhexyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879338
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 124844233
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910

Frequently Asked Questions

What is the IUPAC name of 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one (CID 62566724) is 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one is CCCCCC(C)NCCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is PTQZWELOHGSITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-3-4-5-8-13(2)17-11-12-20-16(21)14-9-6-7-10-15(14)18-19-20/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3.
What are the key properties of 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one?
3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 288.39 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(heptan-2-ylamino)ethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 62566724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).