[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium

C12H19N2O2+ — CID 9396224

IUPAC[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium
SMILESC[NH2+][C@@H](C)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C12H18N2O2/c1-9(13-2)8-12(15)14-10-6-4-5-7-11(10)16-3/h4-7,9,13H,8H2,1-3H3,(H,14,15)/p+1/t9-/m0/s1
InChIKeyGSOIJDXAVUFZTG-VIFPVBQESA-O
MW223.30 g/mol
LogP0.61
Rot. Bonds5

About [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium

[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium (PubChem CID 9396224) has the molecular formula C12H19N2O2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium.

Molecular Properties

Compound Name[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium
PubChem CID9396224
Molecular FormulaC12H19N2O2+
Molecular Weight223.30 g/mol
Exact Mass223.14
IUPAC Name[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium
SMILESC[NH2+][C@@H](C)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C12H18N2O2/c1-9(13-2)8-12(15)14-10-6-4-5-7-11(10)16-3/h4-7,9,13H,8H2,1-3H3,(H,14,15)/p+1/t9-/m0/s1
InChIKeyGSOIJDXAVUFZTG-VIFPVBQESA-O
XLogP0.61
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium
CID 9113103
N-(2-methoxyphenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955532
N-(2-methoxyphenyl)-3-oxo-3-phenylpropanamide
CID 7079
N-(2-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 9322485
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8898444
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
4-(3,5-dimethylphenyl)-N-(2-methoxyphenyl)-3-methylbutanamide
CID 3827535
diethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7447498
2-(butan-2-ylamino)-N-(2-methoxyphenyl)acetamide
CID 43179381
3-(2-hydroxyphenyl)-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 4136939
(3S)-3-acetamido-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 41075346

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium?
The IUPAC name of [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium (CID 9396224) is [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium.
What is the SMILES notation for [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium?
The canonical SMILES for [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium is C[NH2+][C@@H](C)CC(=O)Nc1ccccc1OC.
What is the InChIKey of [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium?
The InChIKey is GSOIJDXAVUFZTG-VIFPVBQESA-O. The full InChI is InChI=1S/C12H18N2O2/c1-9(13-2)8-12(15)14-10-6-4-5-7-11(10)16-3/h4-7,9,13H,8H2,1-3H3,(H,14,15)/p+1/t9-/m0/s1.
What are the key properties of [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium?
[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium has a molecular weight of 223.30 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium is sourced from PubChem (CID 9396224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).