[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium

C17H25N4O6+ — CID 8711426

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
SMILESCOc1cc(NC(=O)C[NH+](C)CC(=O)N2CCOCC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O6/c1-12-8-14(21(24)25)15(26-3)9-13(12)18-16(22)10-19(2)11-17(23)20-4-6-27-7-5-20/h8-9H,4-7,10-11H2,1-3H3,(H,18,22)/p+1
InChIKeyYPKFXGHJMWRFGY-UHFFFAOYSA-O
MW381.41 g/mol
LogP-0.78
Rot. Bonds7

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium (PubChem CID 8711426) has the molecular formula C17H25N4O6+ and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
PubChem CID8711426
Molecular FormulaC17H25N4O6+
Molecular Weight381.41 g/mol
Exact Mass381.18
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
SMILESCOc1cc(NC(=O)C[NH+](C)CC(=O)N2CCOCC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O6/c1-12-8-14(21(24)25)15(26-3)9-13(12)18-16(22)10-19(2)11-17(23)20-4-6-27-7-5-20/h8-9H,4-7,10-11H2,1-3H3,(H,18,22)/p+1
InChIKeyYPKFXGHJMWRFGY-UHFFFAOYSA-O
XLogP-0.78
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8756805
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711560
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024965
1,3-benzodioxol-5-ylmethyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8745876
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8903926
(5-chloro-2-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9136510
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711400
(4-ethoxy-3-methoxyphenyl)methyl-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798541
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168123
N-(4-methoxy-2-nitrophenyl)-4-morpholin-4-yl-4-oxobutanamide
CID 6456709
N-(4,5-dimethoxy-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 110444205
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium (CID 8711426) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium is COc1cc(NC(=O)C[NH+](C)CC(=O)N2CCOCC2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium?
The InChIKey is YPKFXGHJMWRFGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O6/c1-12-8-14(21(24)25)15(26-3)9-13(12)18-16(22)10-19(2)11-17(23)20-4-6-27-7-5-20/h8-9H,4-7,10-11H2,1-3H3,(H,18,22)/p+1.
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium has a molecular weight of 381.41 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium is sourced from PubChem (CID 8711426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).