[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium

C18H19Cl3N3O2+ — CID 2689165

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H18Cl3N3O2/c1-11(18(26)23-16-9-12(19)7-8-14(16)21)24(2)10-17(25)22-15-6-4-3-5-13(15)20/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,26)/p+1/t11-/m0/s1
InChIKeyJAPFHPGCGMELRG-NSHDSACASA-O
MW415.73 g/mol
LogP3.13
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium

[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 2689165) has the molecular formula C18H19Cl3N3O2+ and a molecular weight of 415.73 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID2689165
Molecular FormulaC18H19Cl3N3O2+
Molecular Weight415.73 g/mol
Exact Mass414.05
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H18Cl3N3O2/c1-11(18(26)23-16-9-12(19)7-8-14(16)21)24(2)10-17(25)22-15-6-4-3-5-13(15)20/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,26)/p+1/t11-/m0/s1
InChIKeyJAPFHPGCGMELRG-NSHDSACASA-O
XLogP3.13
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.73
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9053319
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517835
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8842574
[(2S)-1-anilino-1-oxopropan-2-yl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658265
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9036627
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2554905
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8019247
[(2R)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 9036580
3-amino-N-(2,5-dichlorophenyl)-2-methyl-3-phenylpropanamide
CID 80546727
(2R)-N-(2-chlorophenyl)-2-(2,5-dichlorophenoxy)propanamide
CID 903590
[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
CID 9036594
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylpropanamide
CID 47097183

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium (CID 2689165) is [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium is C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+](C)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is JAPFHPGCGMELRG-NSHDSACASA-O. The full InChI is InChI=1S/C18H18Cl3N3O2/c1-11(18(26)23-16-9-12(19)7-8-14(16)21)24(2)10-17(25)22-15-6-4-3-5-13(15)20/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,26)/p+1/t11-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium?
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 415.73 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 2689165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).