N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide

C19H32IN3O3S — CID 109486169

IUPACN'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCSC(CC)C1.I
InChIInChI=1S/C19H31N3O3S.HI/c1-5-15-13-22(9-10-26-15)19(20-6-2)21-12-17(23)16-11-14(24-3)7-8-18(16)25-4;/h7-8,11,15,17,23H,5-6,9-10,12-13H2,1-4H3,(H,20,21);1H
InChIKeyTUDPTIURFHMMSE-UHFFFAOYSA-N
MW509.45 g/mol
LogP3.15
Rot. Bonds7

About N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486169) has the molecular formula C19H32IN3O3S and a molecular weight of 509.45 g/mol. Its IUPAC name is N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486169
Molecular FormulaC19H32IN3O3S
Molecular Weight509.45 g/mol
Exact Mass509.12
IUPAC NameN'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCSC(CC)C1.I
InChIInChI=1S/C19H31N3O3S.HI/c1-5-15-13-22(9-10-26-15)19(20-6-2)21-12-17(23)16-11-14(24-3)7-8-18(16)25-4;/h7-8,11,15,17,23H,5-6,9-10,12-13H2,1-4H3,(H,20,21);1H
InChIKeyTUDPTIURFHMMSE-UHFFFAOYSA-N
XLogP3.15
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996048
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162681
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480867
N,2-diethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485431
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111164932
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263568
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 109485916
2-ethyl-N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486303
N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486280
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
N,2-diethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487128
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111991118

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109486169) is N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)N1CCSC(CC)C1.I.
What is the InChIKey of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is TUDPTIURFHMMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.HI/c1-5-15-13-22(9-10-26-15)19(20-6-2)21-12-17(23)16-11-14(24-3)7-8-18(16)25-4;/h7-8,11,15,17,23H,5-6,9-10,12-13H2,1-4H3,(H,20,21);1H.
What are the key properties of N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 509.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).