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

C20H31F2IN4O2S — CID 111864919

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C20H30F2N4O2S.HI/c1-2-23-19(24-13-16-5-3-4-6-17(16)28-18(21)22)25-14-20(7-12-29-15-20)26-8-10-27-11-9-26;/h3-6,18H,2,7-15H2,1H3,(H2,23,24,25);1H
InChIKeyCRIBFLPTEVQJCK-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.17
Rot. Bonds8

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

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111864919) has the molecular formula C20H31F2IN4O2S and a molecular weight of 556.46 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111864919
Molecular FormulaC20H31F2IN4O2S
Molecular Weight556.46 g/mol
Exact Mass556.12
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C20H30F2N4O2S.HI/c1-2-23-19(24-13-16-5-3-4-6-17(16)28-18(21)22)25-14-20(7-12-29-15-20)26-8-10-27-11-9-26;/h3-6,18H,2,7-15H2,1H3,(H2,23,24,25);1H
InChIKeyCRIBFLPTEVQJCK-UHFFFAOYSA-N
XLogP3.17
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
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
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111889355
1-ethyl-2-(furan-2-ylmethyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110937224
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421124
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109417317
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394518
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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857173
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004328
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111611026

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 111864919) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)F)NCC1(N2CCOCC2)CCSC1.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CRIBFLPTEVQJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O2S.HI/c1-2-23-19(24-13-16-5-3-4-6-17(16)28-18(21)22)25-14-20(7-12-29-15-20)26-8-10-27-11-9-26;/h3-6,18H,2,7-15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111864919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).