[2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium

C20H25N4O4+ — CID 8712168

IUPAC[2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)CC(=O)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4/c1-14-10-11-16(17(12-14)24(27)28)21-20(26)19(15-8-6-5-7-9-15)23(4)13-18(25)22(2)3/h5-12,19H,13H2,1-4H3,(H,21,26)/p+1/t19-/m1/s1
InChIKeyUNIULUUUACKSHK-LJQANCHMSA-O
MW385.44 g/mol
LogP1.19
Rot. Bonds7

About [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium

[2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium (PubChem CID 8712168) has the molecular formula C20H25N4O4+ and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium
PubChem CID8712168
Molecular FormulaC20H25N4O4+
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name[2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)CC(=O)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4/c1-14-10-11-16(17(12-14)24(27)28)21-20(26)19(15-8-6-5-7-9-15)23(4)13-18(25)22(2)3/h5-12,19H,13H2,1-4H3,(H,21,26)/p+1/t19-/m1/s1
InChIKeyUNIULUUUACKSHK-LJQANCHMSA-O
XLogP1.19
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dimethylamino)-2-oxoethyl]-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-methylazanium
CID 8712142
2-methyl-3-[methyl-[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]amino]propanoic acid
CID 122120328
(2R)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 8766844
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712164
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
(2R)-2-(4-ethoxyanilino)-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 7594261
(2R)-N-(4-methyl-2-nitrophenyl)-2-[[(2S)-pentan-2-yl]amino]-2-phenylacetamide
CID 8894248
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602746
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
N-(4-methyl-2-nitrophenyl)-2-phenoxybutanamide
CID 2932932
3-(ethylamino)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 62853982
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium (CID 8712168) is [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium is Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)CC(=O)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium?
The InChIKey is UNIULUUUACKSHK-LJQANCHMSA-O. The full InChI is InChI=1S/C20H24N4O4/c1-14-10-11-16(17(12-14)24(27)28)21-20(26)19(15-8-6-5-7-9-15)23(4)13-18(25)22(2)3/h5-12,19H,13H2,1-4H3,(H,21,26)/p+1/t19-/m1/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium?
[2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium has a molecular weight of 385.44 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl]-methyl-[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium is sourced from PubChem (CID 8712168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).