[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium

C21H28N3O3+ — CID 9221803

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+](C)CC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C21H27N3O3/c1-14-8-6-9-15(2)20(14)23-19(25)13-24(4)16(3)21(26)22-17-10-7-11-18(12-17)27-5/h6-12,16H,13H2,1-5H3,(H,22,26)(H,23,25)/p+1/t16-/m0/s1
InChIKeyRRANDEIMGAVCQI-INIZCTEOSA-O
MW370.47 g/mol
LogP1.79
Rot. Bonds7

About [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 9221803) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID9221803
Molecular FormulaC21H28N3O3+
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
SMILESCOc1cccc(NC(=O)[C@H](C)[NH+](C)CC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C21H27N3O3/c1-14-8-6-9-15(2)20(14)23-19(25)13-24(4)16(3)21(26)22-17-10-7-11-18(12-17)27-5/h6-12,16H,13H2,1-5H3,(H,22,26)(H,23,25)/p+1/t16-/m0/s1
InChIKeyRRANDEIMGAVCQI-INIZCTEOSA-O
XLogP1.79
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8555304
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9287516
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588243
[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9198071
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286355
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592727
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium
CID 8793810
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9198373
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9221773
[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9198366
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198880
2-(2,6-dimethylphenoxy)-N-(3-methoxyphenyl)propanamide
CID 4958482

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium (CID 9221803) is [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium is COc1cccc(NC(=O)[C@H](C)[NH+](C)CC(=O)Nc2c(C)cccc2C)c1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is RRANDEIMGAVCQI-INIZCTEOSA-O. The full InChI is InChI=1S/C21H27N3O3/c1-14-8-6-9-15(2)20(14)23-19(25)13-24(4)16(3)21(26)22-17-10-7-11-18(12-17)27-5/h6-12,16H,13H2,1-5H3,(H,22,26)(H,23,25)/p+1/t16-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 370.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9221803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).