2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine

C13H18N4O2 — CID 24749500

IUPAC2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine
SMILESCCc1nc2ccc(OCCN(C)C)cc2[n+]([O-])n1
InChIInChI=1S/C13H18N4O2/c1-4-13-14-11-6-5-10(19-8-7-16(2)3)9-12(11)17(18)15-13/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXAOQRLKKGHCQRA-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.77
Rot. Bonds5

About 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine

2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine (PubChem CID 24749500) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine
PubChem CID24749500
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine
SMILESCCc1nc2ccc(OCCN(C)C)cc2[n+]([O-])n1
InChIInChI=1S/C13H18N4O2/c1-4-13-14-11-6-5-10(19-8-7-16(2)3)9-12(11)17(18)15-13/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXAOQRLKKGHCQRA-UHFFFAOYSA-N
XLogP0.77
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate
CID 58945546
2-[6-[2-(dimethylamino)ethoxy]acridin-3-yl]oxy-N,N-dimethylethanamine
CID 20553504
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
2-(4-ethyl-3-methylphenoxy)-N,N-dimethylethanamine
CID 163472505
N,N-dimethyl-2-[(2-propylsulfanyl-3H-benzimidazol-5-yl)oxy]ethanamine
CID 70810022
2-(3,4-dimethylphenoxy)-N,N-dimethylethanamine
CID 82075858
2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
CID 70521860
2-[4-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridinyl]phenoxy]-N,N-dimethylethanamine
CID 11640057
N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide
CID 86614278
7-methoxy-1-oxido-N-(pentoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine
CID 51355132
2-[2-(dimethylamino)ethoxy]-7-fluorofluoren-9-one
CID 82579503
2-[[7-[2-(dimethylamino)ethoxy]-9H-fluoren-2-yl]oxy]-N,N-dimethylethanamine
CID 11393658

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine (CID 24749500) is 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine is CCc1nc2ccc(OCCN(C)C)cc2[n+]([O-])n1.
What is the InChIKey of 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine?
The InChIKey is XAOQRLKKGHCQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-13-14-11-6-5-10(19-8-7-16(2)3)9-12(11)17(18)15-13/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine?
2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine has a molecular weight of 262.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 24749500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).