1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

C21H35IN4O2S — CID 109417317

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-3-22-19(23-15-20(2,26)18-7-5-4-6-8-18)24-16-21(9-14-28-17-21)25-10-12-27-13-11-25;/h4-8,26H,3,9-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyJYEKEOCXKNFYFK-UHFFFAOYSA-N
MW534.51 g/mol
LogP2.28
Rot. Bonds7

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109417317) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID109417317
Molecular FormulaC21H35IN4O2S
Molecular Weight534.51 g/mol
Exact Mass534.15
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-3-22-19(23-15-20(2,26)18-7-5-4-6-8-18)24-16-21(9-14-28-17-21)25-10-12-27-13-11-25;/h4-8,26H,3,9-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyJYEKEOCXKNFYFK-UHFFFAOYSA-N
XLogP2.28
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 52.28
H-Bond Donors ≤ 53
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

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111672994
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111315695
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111611026
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421124
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857173
1-ethyl-2-(furan-2-ylmethyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110937224
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111233272
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111889354
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111864919
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394518
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111889355
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111135201

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 109417317) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCC1(N2CCOCC2)CCSC1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JYEKEOCXKNFYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-3-22-19(23-15-20(2,26)18-7-5-4-6-8-18)24-16-21(9-14-28-17-21)25-10-12-27-13-11-25;/h4-8,26H,3,9-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109417317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).