[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium

C22H29FN3O4+ — CID 9223062

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(C)cc2F)cc1OCC
InChIInChI=1S/C22H28FN3O4/c1-5-29-19-10-8-16(12-20(19)30-6-2)24-21(27)13-26(4)14-22(28)25-18-9-7-15(3)11-17(18)23/h7-12H,5-6,13-14H2,1-4H3,(H,24,27)(H,25,28)/p+1
InChIKeyATEFESIRADFFAV-UHFFFAOYSA-O
MW418.49 g/mol
LogP2.02
Rot. Bonds10

About [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium

[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9223062) has the molecular formula C22H29FN3O4+ and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
PubChem CID9223062
Molecular FormulaC22H29FN3O4+
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(C)cc2F)cc1OCC
InChIInChI=1S/C22H28FN3O4/c1-5-29-19-10-8-16(12-20(19)30-6-2)24-21(27)13-26(4)14-22(28)25-18-9-7-15(3)11-17(18)23/h7-12H,5-6,13-14H2,1-4H3,(H,24,27)(H,25,28)/p+1
InChIKeyATEFESIRADFFAV-UHFFFAOYSA-O
XLogP2.02
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium 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

(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8798742
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
CID 8818719
[2-(tert-butylamino)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8767414
2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8818865
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049865
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 7991330
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium
CID 8818950
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9223018
2-(2-ethoxyphenoxy)-N-(2-fluoro-4-methylphenyl)acetamide
CID 8893933
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049449
N-(3,4-diethoxyphenyl)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658528
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9025268

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium (CID 9223062) is [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium is CCOc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(C)cc2F)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is ATEFESIRADFFAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28FN3O4/c1-5-29-19-10-8-16(12-20(19)30-6-2)24-21(27)13-26(4)14-22(28)25-18-9-7-15(3)11-17(18)23/h7-12H,5-6,13-14H2,1-4H3,(H,24,27)(H,25,28)/p+1.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium?
[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 418.49 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9223062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).