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

C19H23ClN3O3+ — CID 7958084

IUPAC[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium
SMILESCC(C)CC[NH2+][C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C19H22ClN3O3/c1-13(2)10-11-21-18(14-6-4-3-5-7-14)19(24)22-17-9-8-15(23(25)26)12-16(17)20/h3-9,12-13,18,21H,10-11H2,1-2H3,(H,22,24)/p+1/t18-/m0/s1
InChIKeyZFCLOARNTLLSSY-SFHVURJKSA-O
MW376.86 g/mol
LogP3.54
Rot. Bonds8

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

[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium (PubChem CID 7958084) has the molecular formula C19H23ClN3O3+ and a molecular weight of 376.86 g/mol. Its IUPAC name is [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium.

Molecular Properties

Compound Name[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium
PubChem CID7958084
Molecular FormulaC19H23ClN3O3+
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium
SMILESCC(C)CC[NH2+][C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C19H22ClN3O3/c1-13(2)10-11-21-18(14-6-4-3-5-7-14)19(24)22-17-9-8-15(23(25)26)12-16(17)20/h3-9,12-13,18,21H,10-11H2,1-2H3,(H,22,24)/p+1/t18-/m0/s1
InChIKeyZFCLOARNTLLSSY-SFHVURJKSA-O
XLogP3.54
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.54
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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898627
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium
CID 7798280
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium?
The IUPAC name of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium (CID 7958084) is [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium.
What is the SMILES notation for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium?
The canonical SMILES for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium is CC(C)CC[NH2+][C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium?
The InChIKey is ZFCLOARNTLLSSY-SFHVURJKSA-O. The full InChI is InChI=1S/C19H22ClN3O3/c1-13(2)10-11-21-18(14-6-4-3-5-7-14)19(24)22-17-9-8-15(23(25)26)12-16(17)20/h3-9,12-13,18,21H,10-11H2,1-2H3,(H,22,24)/p+1/t18-/m0/s1.
What are the key properties of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium?
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium has a molecular weight of 376.86 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium is sourced from PubChem (CID 7958084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).