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

C21H35IN4O2S — CID 111274350

IUPAC3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-3-22-20(24(2)10-15-27-19-7-5-4-6-8-19)23-17-21(9-16-28-18-21)25-11-13-26-14-12-25;/h4-8H,3,9-18H2,1-2H3,(H,22,23);1H
InChIKeyLWTPAPZANYGCFL-UHFFFAOYSA-N
MW534.51 g/mol
LogP2.79
Rot. Bonds8

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

3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274350) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111274350
Molecular FormulaC21H35IN4O2S
Molecular Weight534.51 g/mol
Exact Mass534.15
IUPAC Name3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-3-22-20(24(2)10-15-27-19-7-5-4-6-8-19)23-17-21(9-16-28-18-21)25-11-13-26-14-12-25;/h4-8H,3,9-18H2,1-2H3,(H,22,23);1H
InChIKeyLWTPAPZANYGCFL-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
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-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111275570
1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111159222
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109460653
N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946427
3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
CID 111274215
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857173
3-ethyl-1-methyl-2-[(2-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273553
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111135201
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111419295
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111340698
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677656

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274350) is 3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCSC1)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is LWTPAPZANYGCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-3-22-20(24(2)10-15-27-19-7-5-4-6-8-19)23-17-21(9-16-28-18-21)25-11-13-26-14-12-25;/h4-8H,3,9-18H2,1-2H3,(H,22,23);1H.
What are the key properties of 3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).