[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium

C14H20Cl2N3O2+ — CID 8712160

IUPAC[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)[NH+](C)CC(=O)N(C)C
InChIInChI=1S/C14H19Cl2N3O2/c1-9(19(4)8-13(20)18(2)3)14(21)17-12-6-10(15)5-11(16)7-12/h5-7,9H,8H2,1-4H3,(H,17,21)/p+1/t9-/m0/s1
InChIKeyHHPOCVGBBXSKQS-VIFPVBQESA-O
MW333.24 g/mol
LogP0.92
Rot. Bonds5

About [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium (PubChem CID 8712160) has the molecular formula C14H20Cl2N3O2+ and a molecular weight of 333.24 g/mol. Its IUPAC name is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
PubChem CID8712160
Molecular FormulaC14H20Cl2N3O2+
Molecular Weight333.24 g/mol
Exact Mass332.09
IUPAC Name[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)[NH+](C)CC(=O)N(C)C
InChIInChI=1S/C14H19Cl2N3O2/c1-9(19(4)8-13(20)18(2)3)14(21)17-12-6-10(15)5-11(16)7-12/h5-7,9H,8H2,1-4H3,(H,17,21)/p+1/t9-/m0/s1
InChIKeyHHPOCVGBBXSKQS-VIFPVBQESA-O
XLogP0.92
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712162
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712164
[2-(dimethylamino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]azanium
CID 8712180
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516814
N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 797394
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8908981
[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8712146
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
(2S,3S)-2-amino-N-(3,5-dichlorophenyl)-3-methylpentanamide
CID 42314535
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 40986718
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
CID 2689165

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium (CID 8712160) is [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium is C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)[NH+](C)CC(=O)N(C)C.
What is the InChIKey of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
The InChIKey is HHPOCVGBBXSKQS-VIFPVBQESA-O. The full InChI is InChI=1S/C14H19Cl2N3O2/c1-9(19(4)8-13(20)18(2)3)14(21)17-12-6-10(15)5-11(16)7-12/h5-7,9H,8H2,1-4H3,(H,17,21)/p+1/t9-/m0/s1.
What are the key properties of [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium has a molecular weight of 333.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8712160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).