(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C17H21N2OS+ — CID 9199091

IUPAC(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c1-19(12-14-8-10-16(21-2)11-9-14)13-17(20)18-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,18,20)/p+1
InChIKeyKHRQXOIFHJXPTK-UHFFFAOYSA-O
MW301.44 g/mol
LogP2.06
Rot. Bonds6

About (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium

(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 9199091) has the molecular formula C17H21N2OS+ and a molecular weight of 301.44 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID9199091
Molecular FormulaC17H21N2OS+
Molecular Weight301.44 g/mol
Exact Mass301.14
IUPAC Name(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c1-19(12-14-8-10-16(21-2)11-9-14)13-17(20)18-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,18,20)/p+1
InChIKeyKHRQXOIFHJXPTK-UHFFFAOYSA-O
XLogP2.06
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699472
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2451609
methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595235
(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
CID 8908661
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8005973
methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592985
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199222

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 9199091) is (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)CC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is KHRQXOIFHJXPTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N2OS/c1-19(12-14-8-10-16(21-2)11-9-14)13-17(20)18-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,18,20)/p+1.
What are the key properties of (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 301.44 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 9199091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).