N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide

C21H34IN3O2S — CID 109481057

IUPACN-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1SCC)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H33N3O2S.HI/c1-4-22-20(23-15-21(25)11-10-19(21)27-5-2)24-12-13-26-18(14-24)17-9-7-6-8-16(17)3;/h6-9,18-19,25H,4-5,10-15H2,1-3H3,(H,22,23);1H
InChIKeyOWKOCMWEKAEARY-UHFFFAOYSA-N
MW519.49 g/mol
LogP3.60
Rot. Bonds6

About N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide

N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (PubChem CID 109481057) has the molecular formula C21H34IN3O2S and a molecular weight of 519.49 g/mol. Its IUPAC name is N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
PubChem CID109481057
Molecular FormulaC21H34IN3O2S
Molecular Weight519.49 g/mol
Exact Mass519.14
IUPAC NameN-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1SCC)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H33N3O2S.HI/c1-4-22-20(23-15-21(25)11-10-19(21)27-5-2)24-12-13-26-18(14-24)17-9-7-6-8-16(17)3;/h6-9,18-19,25H,4-5,10-15H2,1-3H3,(H,22,23);1H
InChIKeyOWKOCMWEKAEARY-UHFFFAOYSA-N
XLogP3.60
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481059
N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481060
1-[[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 109481865
N-ethyl-2-(2-methylphenyl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 109480595
N'-(2-ethoxyethyl)-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479664
N-ethyl-2-(2-methylphenyl)-N'-[(1-methylpiperidin-4-yl)methyl]morpholine-4-carboximidamide
CID 109481121
N-ethyl-N'-(3-hydroxy-2,2-dimethylpropyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480503
N-[2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109480489
N-ethyl-2-(2-methylphenyl)-N'-[2-(1-methylpiperidin-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109479828
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480544
N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479662
N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide
CID 109479787

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (CID 109481057) is N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CC1(O)CCC1SCC)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The InChIKey is OWKOCMWEKAEARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S.HI/c1-4-22-20(23-15-21(25)11-10-19(21)27-5-2)24-12-13-26-18(14-24)17-9-7-6-8-16(17)3;/h6-9,18-19,25H,4-5,10-15H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide has a molecular weight of 519.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109481057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).