2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide

C19H27F3N6O4 — CID 58945563

IUPAC2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide
SMILESCOCCOc1ccc2nc(NCCCN(C)CCCNC(=O)C(F)(F)F)n[n+]([O-])c2c1
InChIInChI=1S/C19H27F3N6O4/c1-27(9-3-7-23-17(29)19(20,21)22)10-4-8-24-18-25-15-6-5-14(32-12-11-31-2)13-16(15)28(30)26-18/h5-6,13H,3-4,7-12H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeyFWVGGHQVMDBORK-UHFFFAOYSA-N
MW460.46 g/mol
LogP1.09
Rot. Bonds13

About 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide

2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide (PubChem CID 58945563) has the molecular formula C19H27F3N6O4 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide
PubChem CID58945563
Molecular FormulaC19H27F3N6O4
Molecular Weight460.46 g/mol
Exact Mass460.20
IUPAC Name2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide
SMILESCOCCOc1ccc2nc(NCCCN(C)CCCNC(=O)C(F)(F)F)n[n+]([O-])c2c1
InChIInChI=1S/C19H27F3N6O4/c1-27(9-3-7-23-17(29)19(20,21)22)10-4-8-24-18-25-15-6-5-14(32-12-11-31-2)13-16(15)28(30)26-18/h5-6,13H,3-4,7-12H2,1-2H3,(H,23,29)(H,24,25,26)
InChIKeyFWVGGHQVMDBORK-UHFFFAOYSA-N
XLogP1.09
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide with MolForge

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Related Compounds

N1-(6-Ethoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135502643
7-methoxy-1,4-dioxido-N-(pentoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030772
7-methoxy-1,4-dioxido-N-(phenylmethoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136169106
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135800236
N1-(6-methoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135454775
N1-[6-(2-methoxyethoxy)-1,4-dioxido-1,2,4-benzotriazin-3-yl]-N2,N2-dimethyl-1,2-ethanediamine
CID 135489116
7-methoxy-1,4-dioxido-N-(propoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030620
US11028090, Example 292
CID 135276319
US11028090, Example 294
CID 135276478
US11028090, Example 293
CID 142406384
US11028090, Example 590
CID 142406681
US11028090, Example 392
CID 142745935

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide (CID 58945563) is 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide is COCCOc1ccc2nc(NCCCN(C)CCCNC(=O)C(F)(F)F)n[n+]([O-])c2c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide?
The InChIKey is FWVGGHQVMDBORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N6O4/c1-27(9-3-7-23-17(29)19(20,21)22)10-4-8-24-18-25-15-6-5-14(32-12-11-31-2)13-16(15)28(30)26-18/h5-6,13H,3-4,7-12H2,1-2H3,(H,23,29)(H,24,25,26).
What are the key properties of 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide?
2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide has a molecular weight of 460.46 g/mol, XLogP of 1.09, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[3-[[7-(2-methoxyethoxy)-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]propyl-methylamino]propyl]acetamide is sourced from PubChem (CID 58945563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).