dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium

C17H20N3O3+ — CID 8936075

IUPACdimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
SMILESC[NH+](C)C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-19(2)12-16(13-6-4-3-5-7-13)18-17(21)14-8-10-15(11-9-14)20(22)23/h3-11,16H,12H2,1-2H3,(H,18,21)/p+1/t16-/m1/s1
InChIKeyNJDGZOAFMBGPIM-MRXNPFEDSA-O
MW314.37 g/mol
LogP1.21
Rot. Bonds6

About dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium

dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium (PubChem CID 8936075) has the molecular formula C17H20N3O3+ and a molecular weight of 314.37 g/mol. Its IUPAC name is dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
PubChem CID8936075
Molecular FormulaC17H20N3O3+
Molecular Weight314.37 g/mol
Exact Mass314.15
IUPAC Namedimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
SMILESC[NH+](C)C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H19N3O3/c1-19(2)12-16(13-6-4-3-5-7-13)18-17(21)14-8-10-15(11-9-14)20(22)23/h3-11,16H,12H2,1-2H3,(H,18,21)/p+1/t16-/m1/s1
InChIKeyNJDGZOAFMBGPIM-MRXNPFEDSA-O
XLogP1.21
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
dimethyl-[(2S)-2-[(4-methylsulfanylbenzoyl)amino]-2-phenylethyl]azanium
CID 8937909
N-benzhydryl-4-nitrobenzamide
CID 676068
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097
[(2S)-2-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937888
[(2R)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938442
[(2S)-2-[[4-(ethoxycarbonylamino)benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938445
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-nitrobenzamide
CID 8798028
[(2R)-2-[(3,4-dimethoxybenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8936252
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8937133

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium?
The IUPAC name of dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium (CID 8936075) is dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium is C[NH+](C)C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium?
The InChIKey is NJDGZOAFMBGPIM-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H19N3O3/c1-19(2)12-16(13-6-4-3-5-7-13)18-17(21)14-8-10-15(11-9-14)20(22)23/h3-11,16H,12H2,1-2H3,(H,18,21)/p+1/t16-/m1/s1.
What are the key properties of dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium?
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium has a molecular weight of 314.37 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium is sourced from PubChem (CID 8936075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).