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

C17H27F2N3O3 — CID 109495533

IUPAC2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCOCC
InChIInChI=1S/C17H27F2N3O3/c1-3-20-17(21-10-5-11-24-4-2)22-12-15(23)13-6-8-14(9-7-13)25-16(18)19/h6-9,15-16,23H,3-5,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyOGQFZIQPPNKZAK-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.30
Rot. Bonds11

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

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 109495533) has the molecular formula C17H27F2N3O3 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID109495533
Molecular FormulaC17H27F2N3O3
Molecular Weight359.42 g/mol
Exact Mass359.20
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCOCC
InChIInChI=1S/C17H27F2N3O3/c1-3-20-17(21-10-5-11-24-4-2)22-12-15(23)13-6-8-14(9-7-13)25-16(18)19/h6-9,15-16,23H,3-5,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyOGQFZIQPPNKZAK-UHFFFAOYSA-N
XLogP2.30
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494877
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109495228
1-(3-anilinopropyl)-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495658
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109495620
1-[2-(cyclopropylmethoxy)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494965
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109494729
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109495510
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111999372
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 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine (CID 109495533) is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCOCC.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is OGQFZIQPPNKZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O3/c1-3-20-17(21-10-5-11-24-4-2)22-12-15(23)13-6-8-14(9-7-13)25-16(18)19/h6-9,15-16,23H,3-5,10-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 359.42 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 109495533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).