1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide

C12H18F2IN3O — CID 111288010

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide
SMILESCC/N=C(\N)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C12H17F2N3O.HI/c1-3-16-12(15)17(2)8-9-4-6-10(7-5-9)18-11(13)14;/h4-7,11H,3,8H2,1-2H3,(H2,15,16);1H
InChIKeyYRFSAWCRVLQWDG-UHFFFAOYSA-N
MW385.20 g/mol
LogP2.67
Rot. Bonds5

About 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide

1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111288010) has the molecular formula C12H18F2IN3O and a molecular weight of 385.20 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide
PubChem CID111288010
Molecular FormulaC12H18F2IN3O
Molecular Weight385.20 g/mol
Exact Mass385.05
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide
SMILESCC/N=C(\N)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C12H17F2N3O.HI/c1-3-16-12(15)17(2)8-9-4-6-10(7-5-9)18-11(13)14;/h4-7,11H,3,8H2,1-2H3,(H2,15,16);1H
InChIKeyYRFSAWCRVLQWDG-UHFFFAOYSA-N
XLogP2.67
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111288280
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanediamide
CID 60938031
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 62855560
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111287650
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylprop-2-enamide
CID 43616660
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-N,2-dimethylpent-2-enamide
CID 94082091
2-amino-2-cyclopropyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 60938157
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methoxy-N-methylpropanamide
CID 115587549
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide (CID 111288010) is 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide is CC/N=C(\N)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is YRFSAWCRVLQWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O.HI/c1-3-16-12(15)17(2)8-9-4-6-10(7-5-9)18-11(13)14;/h4-7,11H,3,8H2,1-2H3,(H2,15,16);1H.
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide?
1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 385.20 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-2-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111288010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).