1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine

C21H26F3N3O3 — CID 109494621

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H26F3N3O3/c1-3-25-21(26-12-14-5-10-19(29-4-2)17(22)11-14)27-13-18(28)15-6-8-16(9-7-15)30-20(23)24/h5-11,18,20,28H,3-4,12-13H2,1-2H3,(H2,25,26,27)
InChIKeyXUBVABBAPXJZCP-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.61
Rot. Bonds10

About 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine (PubChem CID 109494621) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine
PubChem CID109494621
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H26F3N3O3/c1-3-25-21(26-12-14-5-10-19(29-4-2)17(22)11-14)27-13-18(28)15-6-8-16(9-7-15)30-20(23)24/h5-11,18,20,28H,3-4,12-13H2,1-2H3,(H2,25,26,27)
InChIKeyXUBVABBAPXJZCP-UHFFFAOYSA-N
XLogP3.61
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 109494837
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109495002
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111998001
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
N-[3-[[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 109495031
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491117

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine (CID 109494621) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OCC)c(F)c1)NCC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine?
The InChIKey is XUBVABBAPXJZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-3-25-21(26-12-14-5-10-19(29-4-2)17(22)11-14)27-13-18(28)15-6-8-16(9-7-15)30-20(23)24/h5-11,18,20,28H,3-4,12-13H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine?
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine has a molecular weight of 425.45 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109494621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).