[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium

C15H23N4O5+ — CID 8712146

IUPAC[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)CC(=O)N(C)C
InChIInChI=1S/C15H22N4O5/c1-10(18(4)9-14(20)17(2)3)15(21)16-12-8-11(19(22)23)6-7-13(12)24-5/h6-8,10H,9H2,1-5H3,(H,16,21)/p+1/t10-/m1/s1
InChIKeyMXXOQOJLIFAYIY-SNVBAGLBSA-O
MW339.37 g/mol
LogP-0.47
Rot. Bonds7

About [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium

[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8712146) has the molecular formula C15H23N4O5+ and a molecular weight of 339.37 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8712146
Molecular FormulaC15H23N4O5+
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)CC(=O)N(C)C
InChIInChI=1S/C15H22N4O5/c1-10(18(4)9-14(20)17(2)3)15(21)16-12-8-11(19(22)23)6-7-13(12)24-5/h6-8,10H,9H2,1-5H3,(H,16,21)/p+1/t10-/m1/s1
InChIKeyMXXOQOJLIFAYIY-SNVBAGLBSA-O
XLogP-0.47
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 5-0.47
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

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2608985
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8517304
(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515680
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8550948
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433868
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514514
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261709
1,3-benzodioxol-5-ylmethyl-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8746296
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium (CID 8712146) is [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH+](C)CC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is MXXOQOJLIFAYIY-SNVBAGLBSA-O. The full InChI is InChI=1S/C15H22N4O5/c1-10(18(4)9-14(20)17(2)3)15(21)16-12-8-11(19(22)23)6-7-13(12)24-5/h6-8,10H,9H2,1-5H3,(H,16,21)/p+1/t10-/m1/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium?
[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 339.37 g/mol, XLogP of -0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8712146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).