[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

C16H25N4O3+ — CID 9221773

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C16H24N4O3/c1-10-7-6-8-11(2)14(10)18-13(21)9-20(5)12(3)15(22)19-16(23)17-4/h6-8,12H,9H2,1-5H3,(H,18,21)(H2,17,19,22,23)/p+1/t12-/m0/s1
InChIKeyCORKHJCMRWIYSD-LBPRGKRZSA-O
MW321.40 g/mol
LogP-0.40
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9221773) has the molecular formula C16H25N4O3+ and a molecular weight of 321.40 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
PubChem CID9221773
Molecular FormulaC16H25N4O3+
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C16H24N4O3/c1-10-7-6-8-11(2)14(10)18-13(21)9-20(5)12(3)15(22)19-16(23)17-4/h6-8,12H,9H2,1-5H3,(H,18,21)(H2,17,19,22,23)/p+1/t12-/m0/s1
InChIKeyCORKHJCMRWIYSD-LBPRGKRZSA-O
XLogP-0.40
TPSA91.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium
CID 8793810
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9221803
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium
CID 9347983
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium
CID 9347979
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9053620
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 8793600
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8019247
methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912939
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8552613
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8767340
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 9221931
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2699964

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (CID 9221773) is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is CNC(=O)NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is CORKHJCMRWIYSD-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H24N4O3/c1-10-7-6-8-11(2)14(10)18-13(21)9-20(5)12(3)15(22)19-16(23)17-4/h6-8,12H,9H2,1-5H3,(H,18,21)(H2,17,19,22,23)/p+1/t12-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 321.40 g/mol, XLogP of -0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9221773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).