[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium

C18H31N3O2+2 — CID 9450745

IUPAC[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium
SMILESCC[NH+]1CCC[C@@H]1C[NH2+][C@@H](C)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C18H29N3O2/c1-4-21-11-7-8-15(21)13-19-14(2)12-18(22)20-16-9-5-6-10-17(16)23-3/h5-6,9-10,14-15,19H,4,7-8,11-13H2,1-3H3,(H,20,22)/p+2/t14-,15+/m0/s1
InChIKeyDSJSNJOHAOUPTL-LSDHHAIUSA-P
MW321.46 g/mol
LogP0.04
Rot. Bonds8

About [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium

[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium (PubChem CID 9450745) has the molecular formula C18H31N3O2+2 and a molecular weight of 321.46 g/mol. Its IUPAC name is [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium
PubChem CID9450745
Molecular FormulaC18H31N3O2+2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium
SMILESCC[NH+]1CCC[C@@H]1C[NH2+][C@@H](C)CC(=O)Nc1ccccc1OC
InChIInChI=1S/C18H29N3O2/c1-4-21-11-7-8-15(21)13-19-14(2)12-18(22)20-16-9-5-6-10-17(16)23-3/h5-6,9-10,14-15,19H,4,7-8,11-13H2,1-3H3,(H,20,22)/p+2/t14-,15+/m0/s1
InChIKeyDSJSNJOHAOUPTL-LSDHHAIUSA-P
XLogP0.04
TPSA59.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium
CID 9396224
tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium
CID 9113103
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
CID 11931097
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
N-(2-methoxyphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670527
2-cyclohexyl-N-(2-methoxyphenyl)acetamide
CID 880879
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131715
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
CID 9326576
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8898444
3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium
CID 9114712
N-(2-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 7460120

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium?
The IUPAC name of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium (CID 9450745) is [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium?
The canonical SMILES for [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium is CC[NH+]1CCC[C@@H]1C[NH2+][C@@H](C)CC(=O)Nc1ccccc1OC.
What is the InChIKey of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium?
The InChIKey is DSJSNJOHAOUPTL-LSDHHAIUSA-P. The full InChI is InChI=1S/C18H29N3O2/c1-4-21-11-7-8-15(21)13-19-14(2)12-18(22)20-16-9-5-6-10-17(16)23-3/h5-6,9-10,14-15,19H,4,7-8,11-13H2,1-3H3,(H,20,22)/p+2/t14-,15+/m0/s1.
What are the key properties of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium?
[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium has a molecular weight of 321.46 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium is sourced from PubChem (CID 9450745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).