1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

C22H36N4O3S — CID 111680162

IUPAC1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C22H36N4O3S/c1-4-23-21(24-15-18(2)29-20-7-5-6-19(14-20)27-3)25-16-22(8-13-30-17-22)26-9-11-28-12-10-26/h5-7,14,18H,4,8-13,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyMATYSXJAFFQOAL-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.23
Rot. Bonds9

About 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 111680162) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID111680162
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C22H36N4O3S/c1-4-23-21(24-15-18(2)29-20-7-5-6-19(14-20)27-3)25-16-22(8-13-30-17-22)26-9-11-28-12-10-26/h5-7,14,18H,4,8-13,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyMATYSXJAFFQOAL-UHFFFAOYSA-N
XLogP2.23
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677656
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702965
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111686135
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-phenylethyl)guanidine
CID 111135201
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110943172
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109460653
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111702623
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110943171
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111502606

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 111680162) is 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is CCN/C(=N\CC1(N2CCOCC2)CCSC1)NCC(C)Oc1cccc(OC)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is MATYSXJAFFQOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-4-23-21(24-15-18(2)29-20-7-5-6-19(14-20)27-3)25-16-22(8-13-30-17-22)26-9-11-28-12-10-26/h5-7,14,18H,4,8-13,15-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 436.62 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111680162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).