(2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium

C21H26ClFN3O2+ — CID 9042523

IUPAC(2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+](C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H25ClFN3O2/c1-13-7-5-8-14(2)20(13)25-19(27)11-24-21(28)15(3)26(4)12-16-17(22)9-6-10-18(16)23/h5-10,15H,11-12H2,1-4H3,(H,24,28)(H,25,27)/p+1/t15-/m0/s1
InChIKeyCJOXWETXEPLYSQ-HNNXBMFYSA-O
MW406.91 g/mol
LogP2.25
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium

(2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium (PubChem CID 9042523) has the molecular formula C21H26ClFN3O2+ and a molecular weight of 406.91 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
PubChem CID9042523
Molecular FormulaC21H26ClFN3O2+
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name(2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+](C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H25ClFN3O2/c1-13-7-5-8-14(2)20(13)25-19(27)11-24-21(28)15(3)26(4)12-16-17(22)9-6-10-18(16)23/h5-10,15H,11-12H2,1-4H3,(H,24,28)(H,25,27)/p+1/t15-/m0/s1
InChIKeyCJOXWETXEPLYSQ-HNNXBMFYSA-O
XLogP2.25
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9043338
(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9136940
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 7831679
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2549849
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9053620
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805658
(2-chloro-6-fluorophenyl)methyl-methyl-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]azanium
CID 2657945
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
CID 17489433
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 7676845
2-chloro-N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-6-fluorobenzamide
CID 112997013
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9055693

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium (CID 9042523) is (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+](C)Cc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is CJOXWETXEPLYSQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H25ClFN3O2/c1-13-7-5-8-14(2)20(13)25-19(27)11-24-21(28)15(3)26(4)12-16-17(22)9-6-10-18(16)23/h5-10,15H,11-12H2,1-4H3,(H,24,28)(H,25,27)/p+1/t15-/m0/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
(2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 406.91 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9042523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).