[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

C19H21Cl2FN3O2+ — CID 9253002

IUPAC[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2FN3O2/c1-12(16-8-3-13(20)9-17(16)21)23-18(26)10-25(2)11-19(27)24-15-6-4-14(22)5-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,24,27)/p+1/t12-/m0/s1
InChIKeyMYQGNZIWLHYTGU-LBPRGKRZSA-O
MW413.30 g/mol
LogP2.46
Rot. Bonds7

About [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9253002) has the molecular formula C19H21Cl2FN3O2+ and a molecular weight of 413.30 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9253002
Molecular FormulaC19H21Cl2FN3O2+
Molecular Weight413.30 g/mol
Exact Mass412.10
IUPAC Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2FN3O2/c1-12(16-8-3-13(20)9-17(16)21)23-18(26)10-25(2)11-19(27)24-15-6-4-14(22)5-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,24,27)/p+1/t12-/m0/s1
InChIKeyMYQGNZIWLHYTGU-LBPRGKRZSA-O
XLogP2.46
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-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

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253501
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253555
N-[1-(2,4-dichlorophenyl)ethyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 86992770
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613267
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124102
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9348184
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588581
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(phenylcarbamoylamino)acetamide
CID 25483366
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253058
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2,4-difluorobenzamide
CID 7986626

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9253002) is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is C[C@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is MYQGNZIWLHYTGU-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H20Cl2FN3O2/c1-12(16-8-3-13(20)9-17(16)21)23-18(26)10-25(2)11-19(27)24-15-6-4-14(22)5-7-15/h3-9,12H,10-11H2,1-2H3,(H,23,26)(H,24,27)/p+1/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 413.30 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9253002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).