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

C18H23N2O2S+ — CID 2534470

IUPAC[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-20(12-14-4-10-17(23-3)11-5-14)13-18(21)19-15-6-8-16(22-2)9-7-15/h4-11H,12-13H2,1-3H3,(H,19,21)/p+1
InChIKeyIDAHYKWUFVQSGO-UHFFFAOYSA-O
MW331.46 g/mol
LogP2.07
Rot. Bonds7

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

[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 2534470) has the molecular formula C18H23N2O2S+ and a molecular weight of 331.46 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID2534470
Molecular FormulaC18H23N2O2S+
Molecular Weight331.46 g/mol
Exact Mass331.15
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-20(12-14-4-10-17(23-3)11-5-14)13-18(21)19-15-6-8-16(22-2)9-7-15/h4-11H,12-13H2,1-3H3,(H,19,21)/p+1
InChIKeyIDAHYKWUFVQSGO-UHFFFAOYSA-O
XLogP2.07
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2451609
(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761118
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
(3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8818401
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283
methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592985
(4-methoxyphenyl)methyl-methyl-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
CID 8793434
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699472
[2-(3-ethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778311
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 2534470) is [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is COc1ccc(NC(=O)C[NH+](C)Cc2ccc(SC)cc2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is IDAHYKWUFVQSGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O2S/c1-20(12-14-4-10-17(23-3)11-5-14)13-18(21)19-15-6-8-16(22-2)9-7-15/h4-11H,12-13H2,1-3H3,(H,19,21)/p+1.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 331.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 2534470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).