[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium

C20H26N3O3S+ — CID 8556603

IUPAC[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium
SMILESCOc1cccc(NC(=O)C[NH+](C)CC(=O)NCCSc2ccccc2)c1
InChIInChI=1S/C20H25N3O3S/c1-23(15-20(25)22-16-7-6-8-17(13-16)26-2)14-19(24)21-11-12-27-18-9-4-3-5-10-18/h3-10,13H,11-12,14-15H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyXRBBKXBFRWTWNT-UHFFFAOYSA-O
MW388.51 g/mol
LogP1.06
Rot. Bonds10

About [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium

[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium (PubChem CID 8556603) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium
PubChem CID8556603
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium
SMILESCOc1cccc(NC(=O)C[NH+](C)CC(=O)NCCSc2ccccc2)c1
InChIInChI=1S/C20H25N3O3S/c1-23(15-20(25)22-16-7-6-8-17(13-16)26-2)14-19(24)21-11-12-27-18-9-4-3-5-10-18/h3-10,13H,11-12,14-15H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyXRBBKXBFRWTWNT-UHFFFAOYSA-O
XLogP1.06
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hydroxy-2-phenylethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9248212
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]azanium
CID 2114294
[2-(2-bromoanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9252639
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]azanium
CID 8556662
(2S)-2-(3-methoxyphenoxy)-N-(2-phenylsulfanylethyl)propanamide
CID 28577516
2-(4-bromophenoxy)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9288794
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2567998
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8554816
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8594586
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 8816741
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]azanium
CID 8555404
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9166865

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium (CID 8556603) is [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium is COc1cccc(NC(=O)C[NH+](C)CC(=O)NCCSc2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium?
The InChIKey is XRBBKXBFRWTWNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-23(15-20(25)22-16-7-6-8-17(13-16)26-2)14-19(24)21-11-12-27-18-9-4-3-5-10-18/h3-10,13H,11-12,14-15H2,1-2H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium?
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium has a molecular weight of 388.51 g/mol, XLogP of 1.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]azanium is sourced from PubChem (CID 8556603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).