1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine

C20H34F2N4O3 — CID 109494635

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(CCN(C)C)OCC)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H34F2N4O3/c1-5-23-20(24-13-17(28-6-2)11-12-26(3)4)25-14-18(27)15-7-9-16(10-8-15)29-19(21)22/h7-10,17-19,27H,5-6,11-14H2,1-4H3,(H2,23,24,25)
InChIKeyWLJTUBKFAJHWMW-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.23
Rot. Bonds13

About 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine (PubChem CID 109494635) has the molecular formula C20H34F2N4O3 and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine
PubChem CID109494635
Molecular FormulaC20H34F2N4O3
Molecular Weight416.51 g/mol
Exact Mass416.26
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(CCN(C)C)OCC)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H34F2N4O3/c1-5-23-20(24-13-17(28-6-2)11-12-26(3)4)25-14-18(27)15-7-9-16(10-8-15)29-19(21)22/h7-10,17-19,27H,5-6,11-14H2,1-4H3,(H2,23,24,25)
InChIKeyWLJTUBKFAJHWMW-UHFFFAOYSA-N
XLogP2.23
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 109494880
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]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 109495242
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494877
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 109494557
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109494981

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine (CID 109494635) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine is CCN/C(=N\CC(CCN(C)C)OCC)NCC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine?
The InChIKey is WLJTUBKFAJHWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2N4O3/c1-5-23-20(24-13-17(28-6-2)11-12-26(3)4)25-14-18(27)15-7-9-16(10-8-15)29-19(21)22/h7-10,17-19,27H,5-6,11-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine?
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine has a molecular weight of 416.51 g/mol, XLogP of 2.23, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[4-(dimethylamino)-2-ethoxybutyl]-3-ethylguanidine is sourced from PubChem (CID 109494635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).