[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium

C20H30N5O2+ — CID 8554236

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
SMILESCc1cccc(NC(=O)C[NH+](C)[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c1C
InChIInChI=1S/C20H29N5O2/c1-12-9-8-10-17(13(12)2)21-18(26)11-24(6)16(5)20(27)22-19-14(3)23-25(7)15(19)4/h8-10,16H,11H2,1-7H3,(H,21,26)(H,22,27)/p+1/t16-/m1/s1
InChIKeyDSOAUQKENIWAPI-MRXNPFEDSA-O
MW372.49 g/mol
LogP1.13
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium (PubChem CID 8554236) has the molecular formula C20H30N5O2+ and a molecular weight of 372.49 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
PubChem CID8554236
Molecular FormulaC20H30N5O2+
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
SMILESCc1cccc(NC(=O)C[NH+](C)[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c1C
InChIInChI=1S/C20H29N5O2/c1-12-9-8-10-17(13(12)2)21-18(26)11-24(6)16(5)20(27)22-19-14(3)23-25(7)15(19)4/h8-10,16H,11H2,1-7H3,(H,21,26)(H,22,27)/p+1/t16-/m1/s1
InChIKeyDSOAUQKENIWAPI-MRXNPFEDSA-O
XLogP1.13
TPSA80.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8552613
N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694729
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9287516
(4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8540039
methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550192
N-(2,3-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17423389
methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912939
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8767340
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287664
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9287578
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium
CID 8793810
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9221773

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium (CID 8554236) is [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium is Cc1cccc(NC(=O)C[NH+](C)[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
The InChIKey is DSOAUQKENIWAPI-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H29N5O2/c1-12-9-8-10-17(13(12)2)21-18(26)11-24(6)16(5)20(27)22-19-14(3)23-25(7)15(19)4/h8-10,16H,11H2,1-7H3,(H,21,26)(H,22,27)/p+1/t16-/m1/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium has a molecular weight of 372.49 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium is sourced from PubChem (CID 8554236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).