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

C17H19FN3O3+ — CID 8961869

IUPAC(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)Cc1cccc(F)c1
InChIInChI=1S/C17H18FN3O3/c1-12-8-15(21(23)24)6-7-16(12)19-17(22)11-20(2)10-13-4-3-5-14(18)9-13/h3-9H,10-11H2,1-2H3,(H,19,22)/p+1
InChIKeyDPHDIPKLTKOIAN-UHFFFAOYSA-O
MW332.36 g/mol
LogP1.70
Rot. Bonds6

About (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium

(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium (PubChem CID 8961869) has the molecular formula C17H19FN3O3+ and a molecular weight of 332.36 g/mol. Its IUPAC name is (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
PubChem CID8961869
Molecular FormulaC17H19FN3O3+
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)Cc1cccc(F)c1
InChIInChI=1S/C17H18FN3O3/c1-12-8-15(21(23)24)6-7-16(12)19-17(22)11-20(2)10-13-4-3-5-14(18)9-13/h3-9H,10-11H2,1-2H3,(H,19,22)/p+1
InChIKeyDPHDIPKLTKOIAN-UHFFFAOYSA-O
XLogP1.70
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.70
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 (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]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

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9253471
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium
CID 8964419
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794772
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647
(4-ethylphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8908159
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909306
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711560
[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8908958
[2-(4-chloroanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8961750
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9251612

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium (CID 8961869) is (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium is Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)Cc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is DPHDIPKLTKOIAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN3O3/c1-12-8-15(21(23)24)6-7-16(12)19-17(22)11-20(2)10-13-4-3-5-14(18)9-13/h3-9H,10-11H2,1-2H3,(H,19,22)/p+1.
What are the key properties of (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium?
(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 332.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8961869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).