methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium

C21H23N2OS+ — CID 8516839

IUPACmethyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)Cc2cccs2)cc1
InChIInChI=1S/C21H22N2OS/c1-16-10-12-18(13-11-16)22-21(24)20(17-7-4-3-5-8-17)23(2)15-19-9-6-14-25-19/h3-14,20H,15H2,1-2H3,(H,22,24)/p+1/t20-/m1/s1
InChIKeyIVYGWJXIVLZSSJ-HXUWFJFHSA-O
MW351.50 g/mol
LogP3.45
Rot. Bonds6

About methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium

methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8516839) has the molecular formula C21H23N2OS+ and a molecular weight of 351.50 g/mol. Its IUPAC name is methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Namemethyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium
PubChem CID8516839
Molecular FormulaC21H23N2OS+
Molecular Weight351.50 g/mol
Exact Mass351.15
IUPAC Namemethyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium
SMILESCc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)Cc2cccs2)cc1
InChIInChI=1S/C21H22N2OS/c1-16-10-12-18(13-11-16)22-21(24)20(17-7-4-3-5-8-17)23(2)15-19-9-6-14-25-19/h3-14,20H,15H2,1-2H3,(H,22,24)/p+1/t20-/m1/s1
InChIKeyIVYGWJXIVLZSSJ-HXUWFJFHSA-O
XLogP3.45
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516849
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516784
methyl-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium
CID 8517042
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516835
1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 8802236
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 9053196
(3-methoxyphenyl)methyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 2553869
methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-[(2-morpholin-4-ylphenyl)methyl]azanium
CID 9268106
N-(4-acetamidophenyl)-2-(4-methylphenyl)-3-thiophen-2-ylpropanamide
CID 110296604
[2-(4-methylanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
CID 8800780
ethyl-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium
CID 8718246
[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718586

Frequently Asked Questions

What is the IUPAC name of methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium (CID 8516839) is methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium is Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)Cc2cccs2)cc1.
What is the InChIKey of methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is IVYGWJXIVLZSSJ-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H22N2OS/c1-16-10-12-18(13-11-16)22-21(24)20(17-7-4-3-5-8-17)23(2)15-19-9-6-14-25-19/h3-14,20H,15H2,1-2H3,(H,22,24)/p+1/t20-/m1/s1.
What are the key properties of methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium?
methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 351.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8516839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).