[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium

C24H34N3O2+ — CID 9347979

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium
SMILESCCC[C@@H](NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C24H33N3O2/c1-6-11-21(20-14-8-7-9-15-20)25-24(29)19(4)27(5)16-22(28)26-23-17(2)12-10-13-18(23)3/h7-10,12-15,19,21H,6,11,16H2,1-5H3,(H,25,29)(H,26,28)/p+1/t19-,21-/m1/s1
InChIKeyATVRUYDQZRKJBR-TZIWHRDSSA-O
MW396.56 g/mol
LogP2.80
Rot. Bonds9

About [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium (PubChem CID 9347979) has the molecular formula C24H34N3O2+ and a molecular weight of 396.56 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium
PubChem CID9347979
Molecular FormulaC24H34N3O2+
Molecular Weight396.56 g/mol
Exact Mass396.26
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium
SMILESCCC[C@@H](NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C24H33N3O2/c1-6-11-21(20-14-8-7-9-15-20)25-24(29)19(4)27(5)16-22(28)26-23-17(2)12-10-13-18(23)3/h7-10,12-15,19,21H,6,11,16H2,1-5H3,(H,25,29)(H,26,28)/p+1/t19-,21-/m1/s1
InChIKeyATVRUYDQZRKJBR-TZIWHRDSSA-O
XLogP2.80
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium with MolForge

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Related Compounds

[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-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9221773
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium
CID 8793810
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 8793600
(2S)-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348881
[(R)-(4-chlorophenyl)-phenylmethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9221779
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9221803
benzyl-[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274743
methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912939
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9053620
N-(2,6-dimethylphenyl)-2-methylpentanamide
CID 2890749

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium (CID 9347979) is [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium is CCC[C@@H](NC(=O)[C@@H](C)[NH+](C)CC(=O)Nc1c(C)cccc1C)c1ccccc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium?
The InChIKey is ATVRUYDQZRKJBR-TZIWHRDSSA-O. The full InChI is InChI=1S/C24H33N3O2/c1-6-11-21(20-14-8-7-9-15-20)25-24(29)19(4)27(5)16-22(28)26-23-17(2)12-10-13-18(23)3/h7-10,12-15,19,21H,6,11,16H2,1-5H3,(H,25,29)(H,26,28)/p+1/t19-,21-/m1/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium has a molecular weight of 396.56 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl]azanium is sourced from PubChem (CID 9347979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).