N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

C17H26BrN3O2S — CID 109485522

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2cc(Br)c(OC)c(OC)c2)CCS1
InChIInChI=1S/C17H26BrN3O2S/c1-5-13-11-21(6-7-24-13)17(19-2)20-10-12-8-14(18)16(23-4)15(9-12)22-3/h8-9,13H,5-7,10-11H2,1-4H3,(H,19,20)
InChIKeyXPLYNNBWOZNCMH-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.37
Rot. Bonds5

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109485522) has the molecular formula C17H26BrN3O2S and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109485522
Molecular FormulaC17H26BrN3O2S
Molecular Weight416.39 g/mol
Exact Mass415.09
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2cc(Br)c(OC)c(OC)c2)CCS1
InChIInChI=1S/C17H26BrN3O2S/c1-5-13-11-21(6-7-24-13)17(19-2)20-10-12-8-14(18)16(23-4)15(9-12)22-3/h8-9,13H,5-7,10-11H2,1-4H3,(H,19,20)
InChIKeyXPLYNNBWOZNCMH-UHFFFAOYSA-N
XLogP3.37
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486303
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111209946
2-ethyl-N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109484890
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747248
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
N-[[4-(ethoxymethyl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485784
2-ethyl-N'-methyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 109487314
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441673
2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486412
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109484898
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486185

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (CID 109485522) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N\C)NCc2cc(Br)c(OC)c(OC)c2)CCS1.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is XPLYNNBWOZNCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2S/c1-5-13-11-21(6-7-24-13)17(19-2)20-10-12-8-14(18)16(23-4)15(9-12)22-3/h8-9,13H,5-7,10-11H2,1-4H3,(H,19,20).
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 416.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).