2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine

C21H34F2N4O3 — CID 109494925

IUPAC2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCN1CC(C)OC(C)C1
InChIInChI=1S/C21H34F2N4O3/c1-4-24-21(25-10-5-11-27-13-15(2)29-16(3)14-27)26-12-19(28)17-6-8-18(9-7-17)30-20(22)23/h6-9,15-16,19-20,28H,4-5,10-14H2,1-3H3,(H2,24,25,26)
InChIKeySTRGXBGKQSPZFM-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.38
Rot. Bonds10

About 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine (PubChem CID 109494925) has the molecular formula C21H34F2N4O3 and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
PubChem CID109494925
Molecular FormulaC21H34F2N4O3
Molecular Weight428.52 g/mol
Exact Mass428.26
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCN1CC(C)OC(C)C1
InChIInChI=1S/C21H34F2N4O3/c1-4-24-21(25-10-5-11-27-13-15(2)29-16(3)14-27)26-12-19(28)17-6-8-18(9-7-17)30-20(22)23/h6-9,15-16,19-20,28H,4-5,10-14H2,1-3H3,(H2,24,25,26)
InChIKeySTRGXBGKQSPZFM-UHFFFAOYSA-N
XLogP2.38
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493782
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109494729
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109495510
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491491
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494877
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
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495559
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871609

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine (CID 109494925) is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCN1CC(C)OC(C)C1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine?
The InChIKey is STRGXBGKQSPZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2N4O3/c1-4-24-21(25-10-5-11-27-13-15(2)29-16(3)14-27)26-12-19(28)17-6-8-18(9-7-17)30-20(22)23/h6-9,15-16,19-20,28H,4-5,10-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine?
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine has a molecular weight of 428.52 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine is sourced from PubChem (CID 109494925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).