1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

C21H28F2IN3O2 — CID 111866353

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C21H27F2N3O2.HI/c1-3-24-21(25-13-16-9-11-17(12-10-16)15-27-4-2)26-14-18-7-5-6-8-19(18)28-20(22)23;/h5-12,20H,3-4,13-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyMIPSGHPMWWULQZ-UHFFFAOYSA-N
MW519.37 g/mol
LogP4.70
Rot. Bonds10

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111866353) has the molecular formula C21H28F2IN3O2 and a molecular weight of 519.37 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111866353
Molecular FormulaC21H28F2IN3O2
Molecular Weight519.37 g/mol
Exact Mass519.12
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C21H27F2N3O2.HI/c1-3-24-21(25-13-16-9-11-17(12-10-16)15-27-4-2)26-14-18-7-5-6-8-19(18)28-20(22)23;/h5-12,20H,3-4,13-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyMIPSGHPMWWULQZ-UHFFFAOYSA-N
XLogP4.70
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.37
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881893
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111864881
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111865886
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901616
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111866349
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111216364
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111500506
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111865424
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111866567
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683006
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111866353) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC)cc1)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MIPSGHPMWWULQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2.HI/c1-3-24-21(25-13-16-9-11-17(12-10-16)15-27-4-2)26-14-18-7-5-6-8-19(18)28-20(22)23;/h5-12,20H,3-4,13-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 519.37 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111866353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).