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

C16H23N4O5+ — CID 8711560

IUPACmethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)CC(=O)N1CCOCC1
InChIInChI=1S/C16H22N4O5/c1-12-9-13(20(23)24)3-4-14(12)17-15(21)10-18(2)11-16(22)19-5-7-25-8-6-19/h3-4,9H,5-8,10-11H2,1-2H3,(H,17,21)/p+1
InChIKeyYXFDCHRJWBWTOJ-UHFFFAOYSA-O
MW351.38 g/mol
LogP-0.78
Rot. Bonds6

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

methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium (PubChem CID 8711560) has the molecular formula C16H23N4O5+ and a molecular weight of 351.38 g/mol. Its IUPAC name is methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium.

Molecular Properties

Compound Namemethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
PubChem CID8711560
Molecular FormulaC16H23N4O5+
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC Namemethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)CC(=O)N1CCOCC1
InChIInChI=1S/C16H22N4O5/c1-12-9-13(20(23)24)3-4-14(12)17-15(21)10-18(2)11-16(22)19-5-7-25-8-6-19/h3-4,9H,5-8,10-11H2,1-2H3,(H,17,21)/p+1
InChIKeyYXFDCHRJWBWTOJ-UHFFFAOYSA-O
XLogP-0.78
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711426
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9253471
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium
CID 8964419
2-(2-methyl-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 115571728
[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711576
N'-(2-methyl-4-nitrophenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588868
(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 8961869
[2-(3,5-dichloroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711406
N-(2-methoxy-4-nitrophenyl)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetamide
CID 8711481
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 16961422
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium?
The IUPAC name of methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium (CID 8711560) is methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium.
What is the SMILES notation for methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium?
The canonical SMILES for methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium is Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)CC(=O)N1CCOCC1.
What is the InChIKey of methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium?
The InChIKey is YXFDCHRJWBWTOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O5/c1-12-9-13(20(23)24)3-4-14(12)17-15(21)10-18(2)11-16(22)19-5-7-25-8-6-19/h3-4,9H,5-8,10-11H2,1-2H3,(H,17,21)/p+1.
What are the key properties of methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium?
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium has a molecular weight of 351.38 g/mol, XLogP of -0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium is sourced from PubChem (CID 8711560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).