1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide

C13H20F2IN3O2 — CID 109494862

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
SMILESCCN/C(=N\C)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C13H19F2N3O2.HI/c1-3-17-13(16-2)18-8-11(19)9-4-6-10(7-5-9)20-12(14)15;/h4-7,11-12,19H,3,8H2,1-2H3,(H2,16,17,18);1H
InChIKeyHAKXEFKHJMNFEC-UHFFFAOYSA-N
MW415.22 g/mol
LogP2.12
Rot. Bonds6

About 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide (PubChem CID 109494862) has the molecular formula C13H20F2IN3O2 and a molecular weight of 415.22 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
PubChem CID109494862
Molecular FormulaC13H20F2IN3O2
Molecular Weight415.22 g/mol
Exact Mass415.06
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
SMILESCCN/C(=N\C)NCC(O)c1ccc(OC(F)F)cc1.I
InChIInChI=1S/C13H19F2N3O2.HI/c1-3-17-13(16-2)18-8-11(19)9-4-6-10(7-5-9)20-12(14)15;/h4-7,11-12,19H,3,8H2,1-2H3,(H2,16,17,18);1H
InChIKeyHAKXEFKHJMNFEC-UHFFFAOYSA-N
XLogP2.12
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.22
LogP ≤ 52.12
H-Bond Donors ≤ 53
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

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 109494880
3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide
CID 109495485
tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
CID 109495315
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109494948
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109495648
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109494840

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide (CID 109494862) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide is CCN/C(=N\C)NCC(O)c1ccc(OC(F)F)cc1.I.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide?
The InChIKey is HAKXEFKHJMNFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2.HI/c1-3-17-13(16-2)18-8-11(19)9-4-6-10(7-5-9)20-12(14)15;/h4-7,11-12,19H,3,8H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide?
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide has a molecular weight of 415.22 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109494862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).