methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C23H32N3O2S+ — CID 8813949

IUPACmethyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCCCN(Cc1ccc(C)cc1)C(=O)C[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C23H31N3O2S/c1-5-14-26(15-19-12-10-18(2)11-13-19)23(28)17-25(3)16-22(27)24-20-8-6-7-9-21(20)29-4/h6-13H,5,14-17H2,1-4H3,(H,24,27)/p+1
InChIKeyOHIRNXTWOSZSSN-UHFFFAOYSA-O
MW414.60 g/mol
LogP2.61
Rot. Bonds10

About methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 8813949) has the molecular formula C23H32N3O2S+ and a molecular weight of 414.60 g/mol. Its IUPAC name is methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID8813949
Molecular FormulaC23H32N3O2S+
Molecular Weight414.60 g/mol
Exact Mass414.22
IUPAC Namemethyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCCCN(Cc1ccc(C)cc1)C(=O)C[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C23H31N3O2S/c1-5-14-26(15-19-12-10-18(2)11-13-19)23(28)17-25(3)16-22(27)24-20-8-6-7-9-21(20)29-4/h6-13H,5,14-17H2,1-4H3,(H,24,27)/p+1
InChIKeyOHIRNXTWOSZSSN-UHFFFAOYSA-O
XLogP2.61
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]azanium
CID 9287627
methyl-[2-(4-methylphenoxy)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104878
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8555751
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 126391482
2-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 112800275
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
CID 8558970
N-methyl-3-(4-methylphenyl)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768176

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 8813949) is methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CCCN(Cc1ccc(C)cc1)C(=O)C[NH+](C)CC(=O)Nc1ccccc1SC.
What is the InChIKey of methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is OHIRNXTWOSZSSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O2S/c1-5-14-26(15-19-12-10-18(2)11-13-19)23(28)17-25(3)16-22(27)24-20-8-6-7-9-21(20)29-4/h6-13H,5,14-17H2,1-4H3,(H,24,27)/p+1.
What are the key properties of methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 414.60 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8813949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).