[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium

C17H26N3O6+ — CID 7873682

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium
SMILESCC[C@@H](C)C([NH2+]CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)C(=O)OC
InChIInChI=1S/C17H25N3O6/c1-6-10(2)16(17(22)26-5)18-9-15(21)19-12-8-14(25-4)13(20(23)24)7-11(12)3/h7-8,10,16,18H,6,9H2,1-5H3,(H,19,21)/p+1/t10-,16?/m1/s1
InChIKeyPHSSIMDRNWOPGQ-HQNRFAHOSA-O
MW368.41 g/mol
LogP1.00
Rot. Bonds9

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium (PubChem CID 7873682) has the molecular formula C17H26N3O6+ and a molecular weight of 368.41 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium
PubChem CID7873682
Molecular FormulaC17H26N3O6+
Molecular Weight368.41 g/mol
Exact Mass368.18
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium
SMILESCC[C@@H](C)C([NH2+]CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)C(=O)OC
InChIInChI=1S/C17H25N3O6/c1-6-10(2)16(17(22)26-5)18-9-15(21)19-12-8-14(25-4)13(20(23)24)7-11(12)3/h7-8,10,16,18H,6,9H2,1-5H3,(H,19,21)/p+1/t10-,16?/m1/s1
InChIKeyPHSSIMDRNWOPGQ-HQNRFAHOSA-O
XLogP1.00
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.00
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'}

Analyze [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium 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-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773052
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 41117332
ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931511
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571841
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
2-(2-fluoro-4-methylanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9100984
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8756805
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8903926

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium (CID 7873682) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium is CC[C@@H](C)C([NH2+]CC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C)C(=O)OC.
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium?
The InChIKey is PHSSIMDRNWOPGQ-HQNRFAHOSA-O. The full InChI is InChI=1S/C17H25N3O6/c1-6-10(2)16(17(22)26-5)18-9-15(21)19-12-8-14(25-4)13(20(23)24)7-11(12)3/h7-8,10,16,18H,6,9H2,1-5H3,(H,19,21)/p+1/t10-,16?/m1/s1.
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium has a molecular weight of 368.41 g/mol, XLogP of 1.00, 9 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]-[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 7873682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).