[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium

C17H28N3O2+ — CID 8711960

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
SMILESCC[C@H](C)c1ccc(NC(=O)C[NH+](C)CC(=O)N(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-6-13(2)14-7-9-15(10-8-14)18-16(21)11-20(5)12-17(22)19(3)4/h7-10,13H,6,11-12H2,1-5H3,(H,18,21)/p+1/t13-/m0/s1
InChIKeyZVTMNSHDOMOVFL-ZDUSSCGKSA-O
MW306.43 g/mol
LogP0.74
Rot. Bonds7

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium (PubChem CID 8711960) has the molecular formula C17H28N3O2+ and a molecular weight of 306.43 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
PubChem CID8711960
Molecular FormulaC17H28N3O2+
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
SMILESCC[C@H](C)c1ccc(NC(=O)C[NH+](C)CC(=O)N(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-6-13(2)14-7-9-15(10-8-14)18-16(21)11-20(5)12-17(22)19(3)4/h7-10,13H,6,11-12H2,1-5H3,(H,18,21)/p+1/t13-/m0/s1
InChIKeyZVTMNSHDOMOVFL-ZDUSSCGKSA-O
XLogP0.74
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(dimethylamino)-2-oxoethyl]-[2-(4-iodoanilino)-2-oxoethyl]-methylazanium
CID 8712032
[2-(dimethylamino)-2-oxoethyl]-methyl-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8695103
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965586
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657509
[2-(dimethylamino)-2-oxoethyl]-methyl-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8712336
N-(4-butan-2-ylphenyl)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 42883674
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[4-(dimethylamino)phenyl]acetamide
CID 918515
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711948
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 9348195
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 9348120

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium (CID 8711960) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium is CC[C@H](C)c1ccc(NC(=O)C[NH+](C)CC(=O)N(C)C)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
The InChIKey is ZVTMNSHDOMOVFL-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H27N3O2/c1-6-13(2)14-7-9-15(10-8-14)18-16(21)11-20(5)12-17(22)19(3)4/h7-10,13H,6,11-12H2,1-5H3,(H,18,21)/p+1/t13-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium has a molecular weight of 306.43 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8711960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).