cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium

C19H21FN3O4+ — CID 8977902

IUPACcyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](Cc1ccccc1F)C1CC1
InChIInChI=1S/C19H20FN3O4/c1-27-18-10-15(23(25)26)8-9-17(18)21-19(24)12-22(14-6-7-14)11-13-4-2-3-5-16(13)20/h2-5,8-10,14H,6-7,11-12H2,1H3,(H,21,24)/p+1
InChIKeyCLNBEQWUOJWIEF-UHFFFAOYSA-O
MW374.39 g/mol
LogP1.93
Rot. Bonds8

About cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium

cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium (PubChem CID 8977902) has the molecular formula C19H21FN3O4+ and a molecular weight of 374.39 g/mol. Its IUPAC name is cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
PubChem CID8977902
Molecular FormulaC19H21FN3O4+
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namecyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](Cc1ccccc1F)C1CC1
InChIInChI=1S/C19H20FN3O4/c1-27-18-10-15(23(25)26)8-9-17(18)21-19(24)12-22(14-6-7-14)11-13-4-2-3-5-16(13)20/h2-5,8-10,14H,6-7,11-12H2,1H3,(H,21,24)/p+1
InChIKeyCLNBEQWUOJWIEF-UHFFFAOYSA-O
XLogP1.93
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
CID 8977699
cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8978323
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
cyclopropyl-[2-(2,5-dichloroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8977686
1-(2-fluorophenyl)-N-(2-methoxy-4-nitrophenyl)piperidine-4-carboxamide
CID 17152713
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8904596
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485685
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
CID 9433030

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium (CID 8977902) is cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium is COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](Cc1ccccc1F)C1CC1.
What is the InChIKey of cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is CLNBEQWUOJWIEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN3O4/c1-27-18-10-15(23(25)26)8-9-17(18)21-19(24)12-22(14-6-7-14)11-13-4-2-3-5-16(13)20/h2-5,8-10,14H,6-7,11-12H2,1H3,(H,21,24)/p+1.
What are the key properties of cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium?
cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 374.39 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8977902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).