[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

C17H23N2O3S+ — CID 9433704

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCOc1ccc(OC)c(NC(=O)C[NH+](C)Cc2sccc2C)c1
InChIInChI=1S/C17H22N2O3S/c1-12-7-8-23-16(12)10-19(2)11-17(20)18-14-9-13(21-3)5-6-15(14)22-4/h5-9H,10-11H2,1-4H3,(H,18,20)/p+1
InChIKeyLKMVLQNPXRKLSG-UHFFFAOYSA-O
MW335.45 g/mol
LogP1.73
Rot. Bonds7

About [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 9433704) has the molecular formula C17H23N2O3S+ and a molecular weight of 335.45 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
PubChem CID9433704
Molecular FormulaC17H23N2O3S+
Molecular Weight335.45 g/mol
Exact Mass335.14
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCOc1ccc(OC)c(NC(=O)C[NH+](C)Cc2sccc2C)c1
InChIInChI=1S/C17H22N2O3S/c1-12-7-8-23-16(12)10-19(2)11-17(20)18-14-9-13(21-3)5-6-15(14)22-4/h5-9H,10-11H2,1-4H3,(H,18,20)/p+1
InChIKeyLKMVLQNPXRKLSG-UHFFFAOYSA-O
XLogP1.73
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003158
[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methylazanium
CID 2657779
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805430
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433890
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698245
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8818470
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434136
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
benzhydryl-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methylazanium
CID 8730102
(2,4-dimethoxyphenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9101647

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (CID 9433704) is [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is COc1ccc(OC)c(NC(=O)C[NH+](C)Cc2sccc2C)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The InChIKey is LKMVLQNPXRKLSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N2O3S/c1-12-7-8-23-16(12)10-19(2)11-17(20)18-14-9-13(21-3)5-6-15(14)22-4/h5-9H,10-11H2,1-4H3,(H,18,20)/p+1.
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 335.45 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9433704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).