[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium

C20H26N5O4+ — CID 7639353

IUPAC[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[NH+](C)C)cc1
InChIInChI=1S/C20H25N5O4/c1-23(2)16-9-5-14(6-10-16)18(24(3)4)13-21-19(26)20(27)22-15-7-11-17(12-8-15)25(28)29/h5-12,18H,13H2,1-4H3,(H,21,26)(H,22,27)/p+1/t18-/m1/s1
InChIKeyMBJIOMQZBNOOLL-GOSISDBHSA-O
MW400.46 g/mol
LogP0.60
Rot. Bonds7

About [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium

[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium (PubChem CID 7639353) has the molecular formula C20H26N5O4+ and a molecular weight of 400.46 g/mol. Its IUPAC name is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
PubChem CID7639353
Molecular FormulaC20H26N5O4+
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[NH+](C)C)cc1
InChIInChI=1S/C20H25N5O4/c1-23(2)16-9-5-14(6-10-16)18(24(3)4)13-21-19(26)20(27)22-15-7-11-17(12-8-15)25(28)29/h5-12,18H,13H2,1-4H3,(H,21,26)(H,22,27)/p+1/t18-/m1/s1
InChIKeyMBJIOMQZBNOOLL-GOSISDBHSA-O
XLogP0.60
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-methoxyanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192136
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 7639608
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 18583613
[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7192147
[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496069
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(4-nitrophenyl)oxamide
CID 18583744
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-[2-(dimethylazaniumyl)ethylamino]-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639176
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192177
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
(2R)-N-[4-(dimethylamino)phenyl]-2-(4-nitrophenyl)propanamide
CID 2111469

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium (CID 7639353) is [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium is CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium?
The InChIKey is MBJIOMQZBNOOLL-GOSISDBHSA-O. The full InChI is InChI=1S/C20H25N5O4/c1-23(2)16-9-5-14(6-10-16)18(24(3)4)13-21-19(26)20(27)22-15-7-11-17(12-8-15)25(28)29/h5-12,18H,13H2,1-4H3,(H,21,26)(H,22,27)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium?
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium has a molecular weight of 400.46 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 7639353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).