4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine

C14H18N4O2 — CID 24749392

IUPAC4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine
SMILES[O-][n+]1nc(CCCN2CCOCC2)nc2ccccc21
InChIInChI=1S/C14H18N4O2/c19-18-13-5-2-1-4-12(13)15-14(16-18)6-3-7-17-8-10-20-11-9-17/h1-2,4-5H,3,6-11H2
InChIKeyUMAKCZNDNVCKJL-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.53
Rot. Bonds4

About 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine

4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine (PubChem CID 24749392) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine.

Molecular Properties

Compound Name4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine
PubChem CID24749392
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine
SMILES[O-][n+]1nc(CCCN2CCOCC2)nc2ccccc21
InChIInChI=1S/C14H18N4O2/c19-18-13-5-2-1-4-12(13)15-14(16-18)6-3-7-17-8-10-20-11-9-17/h1-2,4-5H,3,6-11H2
InChIKeyUMAKCZNDNVCKJL-UHFFFAOYSA-N
XLogP0.53
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.53
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'}

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Related Compounds

4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride
CID 23030877
4-(3-pyrimidin-2-ylpropyl)morpholine
CID 170871392
4-[3-[3-(3-morpholin-4-ylpropyl)naphthalen-2-yl]propyl]morpholine
CID 170869299
4-[3-[2-[4-[2-(3-morpholin-4-ylpropyl)phenyl]piperazin-1-yl]phenyl]propyl]morpholine
CID 170869798
2-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 22692931
2-(4-morpholin-4-ylbutyl)phenol
CID 142043469
4-[3-[2-(3-morpholin-4-ylpropoxy)phenyl]propyl]morpholine
CID 170869645
4-[3-[12-(3-morpholin-4-ylpropyl)tetracen-5-yl]propyl]morpholine
CID 170870035
2-hydrazinyl-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 66572559
4-[3-(2-pyrazol-1-ylphenyl)propyl]morpholine
CID 170869917
4-(3-isoquinolin-8-ylpropyl)morpholine
CID 170870005
4-[2-(3-morpholin-4-ylpropyl)phenyl]-1-phenylbutan-1-one
CID 54071748

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine?
The IUPAC name of 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine (CID 24749392) is 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine.
What is the SMILES notation for 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine?
The canonical SMILES for 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine is [O-][n+]1nc(CCCN2CCOCC2)nc2ccccc21.
What is the InChIKey of 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine?
The InChIKey is UMAKCZNDNVCKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-18-13-5-2-1-4-12(13)15-14(16-18)6-3-7-17-8-10-20-11-9-17/h1-2,4-5H,3,6-11H2.
What are the key properties of 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine?
4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine has a molecular weight of 274.32 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine is sourced from PubChem (CID 24749392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).