[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium

C19H23FN3O3+ — CID 9133638

IUPAC[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C19H22FN3O3/c1-12(2)19(14-5-7-15(20)8-6-14)21-11-18(24)22-17-10-16(23(25)26)9-4-13(17)3/h4-10,12,19,21H,11H2,1-3H3,(H,22,24)/p+1/t19-/m0/s1
InChIKeyOPLZVUFOURCZHX-IBGZPJMESA-O
MW360.41 g/mol
LogP2.94
Rot. Bonds7

About [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium

[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9133638) has the molecular formula C19H23FN3O3+ and a molecular weight of 360.41 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
PubChem CID9133638
Molecular FormulaC19H23FN3O3+
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C19H22FN3O3/c1-12(2)19(14-5-7-15(20)8-6-14)21-11-18(24)22-17-10-16(23(25)26)9-4-13(17)3/h4-10,12,19,21H,11H2,1-3H3,(H,22,24)/p+1/t19-/m0/s1
InChIKeyOPLZVUFOURCZHX-IBGZPJMESA-O
XLogP2.94
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.94
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)-1-(4-ethylphenyl)-2-methylpropyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 8992164
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
CID 9336345
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
2-(2,4-difluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 9046262
[2-(2,5-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131689
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133558
[2-(2-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133680
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9336372
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 41454442
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18589254
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium (CID 9133638) is [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium is Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@H](c1ccc(F)cc1)C(C)C.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is OPLZVUFOURCZHX-IBGZPJMESA-O. The full InChI is InChI=1S/C19H22FN3O3/c1-12(2)19(14-5-7-15(20)8-6-14)21-11-18(24)22-17-10-16(23(25)26)9-4-13(17)3/h4-10,12,19,21H,11H2,1-3H3,(H,22,24)/p+1/t19-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium?
[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 360.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9133638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).