cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium

C20H23FN3O3+ — CID 8978323

IUPACcyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](Cc2ccccc2F)C2CC2)c1C
InChIInChI=1S/C20H22FN3O3/c1-13-7-10-18(24(26)27)20(14(13)2)22-19(25)12-23(16-8-9-16)11-15-5-3-4-6-17(15)21/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,22,25)/p+1
InChIKeyWMPJTNSEQABXKA-UHFFFAOYSA-O
MW372.42 g/mol
LogP2.54
Rot. Bonds7

About cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium

cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium (PubChem CID 8978323) has the molecular formula C20H23FN3O3+ and a molecular weight of 372.42 g/mol. Its IUPAC name is cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
PubChem CID8978323
Molecular FormulaC20H23FN3O3+
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namecyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](Cc2ccccc2F)C2CC2)c1C
InChIInChI=1S/C20H22FN3O3/c1-13-7-10-18(24(26)27)20(14(13)2)22-19(25)12-23(16-8-9-16)11-15-5-3-4-6-17(15)21/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,22,25)/p+1
InChIKeyWMPJTNSEQABXKA-UHFFFAOYSA-O
XLogP2.54
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.54
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'}

Analyze cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropyl-[2-(2,3-dimethylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8977593
cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
CID 8770655
cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
CID 8977902
cyclopropyl-[(2-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8978104
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558894
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
(2,3-dimethoxyphenyl)methyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8709146
cyclopropyl-[2-(2,5-dichloroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8977686
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
CID 8977699
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710504
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8717795
2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8550084

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium?
The IUPAC name of cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium (CID 8978323) is cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium?
The canonical SMILES for cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH+](Cc2ccccc2F)C2CC2)c1C.
What is the InChIKey of cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium?
The InChIKey is WMPJTNSEQABXKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3O3/c1-13-7-10-18(24(26)27)20(14(13)2)22-19(25)12-23(16-8-9-16)11-15-5-3-4-6-17(15)21/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,22,25)/p+1.
What are the key properties of cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium?
cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium has a molecular weight of 372.42 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8978323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).