[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium

C22H21ClN3O3+ — CID 8898657

IUPAC[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+][C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20ClN3O3/c1-15(16-8-4-2-5-9-16)24-21(17-10-6-3-7-11-17)22(27)25-18-12-13-19(23)20(14-18)26(28)29/h2-15,21,24H,1H3,(H,25,27)/p+1/t15-,21+/m0/s1
InChIKeyWHYBBMMWJZSDDX-YCRPNKLZSA-O
MW410.88 g/mol
LogP4.25
Rot. Bonds7

About [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium

[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium (PubChem CID 8898657) has the molecular formula C22H21ClN3O3+ and a molecular weight of 410.88 g/mol. Its IUPAC name is [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
PubChem CID8898657
Molecular FormulaC22H21ClN3O3+
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+][C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20ClN3O3/c1-15(16-8-4-2-5-9-16)24-21(17-10-6-3-7-11-17)22(27)25-18-12-13-19(23)20(14-18)26(28)29/h2-15,21,24H,1H3,(H,25,27)/p+1/t15-,21+/m0/s1
InChIKeyWHYBBMMWJZSDDX-YCRPNKLZSA-O
XLogP4.25
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.25
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

[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8918938
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918941
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(2S)-1-methoxypropan-2-yl]azanium
CID 2400071
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium (CID 8898657) is [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium is C[C@H]([NH2+][C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium?
The InChIKey is WHYBBMMWJZSDDX-YCRPNKLZSA-O. The full InChI is InChI=1S/C22H20ClN3O3/c1-15(16-8-4-2-5-9-16)24-21(17-10-6-3-7-11-17)22(27)25-18-12-13-19(23)20(14-18)26(28)29/h2-15,21,24H,1H3,(H,25,27)/p+1/t15-,21+/m0/s1.
What are the key properties of [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium?
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium has a molecular weight of 410.88 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 8898657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).