methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium

C21H28N3O2S+ — CID 8592985

IUPACmethyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-23(15-17-3-9-20(27-2)10-4-17)16-21(25)22-18-5-7-19(8-6-18)24-11-13-26-14-12-24/h3-10H,11-16H2,1-2H3,(H,22,25)/p+1
InChIKeyDLCSPRYYQXFRNJ-UHFFFAOYSA-O
MW386.54 g/mol
LogP1.90
Rot. Bonds7

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

methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium (PubChem CID 8592985) has the molecular formula C21H28N3O2S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Namemethyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
PubChem CID8592985
Molecular FormulaC21H28N3O2S+
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC Namemethyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-23(15-17-3-9-20(27-2)10-4-17)16-21(25)22-18-5-7-19(8-6-18)24-11-13-26-14-12-24/h3-10H,11-16H2,1-2H3,(H,22,25)/p+1
InChIKeyDLCSPRYYQXFRNJ-UHFFFAOYSA-O
XLogP1.90
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl)-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592839
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464363
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
methyl-[(2-morpholin-4-ylphenyl)methyl]-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]azanium
CID 9267796
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2451609
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 9029424
2-(4-fluorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2994341
methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592833
methyl-[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl]-[(4-morpholin-4-ylphenyl)methyl]azanium
CID 9295216

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
The IUPAC name of methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium (CID 8592985) is methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
The canonical SMILES for methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium is CSc1ccc(C[NH+](C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
The InChIKey is DLCSPRYYQXFRNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2S/c1-23(15-17-3-9-20(27-2)10-4-17)16-21(25)22-18-5-7-19(8-6-18)24-11-13-26-14-12-24/h3-10H,11-16H2,1-2H3,(H,22,25)/p+1.
What are the key properties of methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium has a molecular weight of 386.54 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8592985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).