N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide

C22H35N3O2S — CID 109488552

IUPACN-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)N1CCSC(C)(C)C1
InChIInChI=1S/C22H35N3O2S/c1-5-23-20(25-12-15-28-21(2,3)17-25)24-16-22(10-13-27-14-11-22)18-6-8-19(26-4)9-7-18/h6-9H,5,10-17H2,1-4H3,(H,23,24)
InChIKeyIHWCFYWTOFKTHZ-UHFFFAOYSA-N
MW405.61 g/mol
LogP3.54
Rot. Bonds5

About N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide

N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109488552) has the molecular formula C22H35N3O2S and a molecular weight of 405.61 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109488552
Molecular FormulaC22H35N3O2S
Molecular Weight405.61 g/mol
Exact Mass405.24
IUPAC NameN-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)N1CCSC(C)(C)C1
InChIInChI=1S/C22H35N3O2S/c1-5-23-20(25-12-15-28-21(2,3)17-25)24-16-22(10-13-27-14-11-22)18-6-8-19(26-4)9-7-18/h6-9H,5,10-17H2,1-4H3,(H,23,24)
InChIKeyIHWCFYWTOFKTHZ-UHFFFAOYSA-N
XLogP3.54
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 53.54
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

N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453245
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145787
ethyl 1-[N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157518
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742132
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109487747
4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962375
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
N-[2-(4-methoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488262
N-ethyl-2,2-dimethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488320

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109488552) is N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is IHWCFYWTOFKTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2S/c1-5-23-20(25-12-15-28-21(2,3)17-25)24-16-22(10-13-27-14-11-22)18-6-8-19(26-4)9-7-18/h6-9H,5,10-17H2,1-4H3,(H,23,24).
What are the key properties of N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 405.61 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).