2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine

C18H29F2N3O2 — CID 109494657

IUPAC2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCC(C)C
InChIInChI=1S/C18H29F2N3O2/c1-4-21-18(22-11-5-6-13(2)3)23-12-16(24)14-7-9-15(10-8-14)25-17(19)20/h7-10,13,16-17,24H,4-6,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyYKLROXKYMVJGDQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.31
Rot. Bonds10

About 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine (PubChem CID 109494657) has the molecular formula C18H29F2N3O2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
PubChem CID109494657
Molecular FormulaC18H29F2N3O2
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCC(C)C
InChIInChI=1S/C18H29F2N3O2/c1-4-21-18(22-11-5-6-13(2)3)23-12-16(24)14-7-9-15(10-8-14)25-17(19)20/h7-10,13,16-17,24H,4-6,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyYKLROXKYMVJGDQ-UHFFFAOYSA-N
XLogP3.31
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(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-pyrrolidin-1-ylpropyl)guanidine
CID 109494729
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
CID 109494925
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109495228
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109495510
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-[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-ethyl-3-(4-methylpentyl)guanidine?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine (CID 109494657) is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCC(C)C.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine?
The InChIKey is YKLROXKYMVJGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O2/c1-4-21-18(22-11-5-6-13(2)3)23-12-16(24)14-7-9-15(10-8-14)25-17(19)20/h7-10,13,16-17,24H,4-6,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine?
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine has a molecular weight of 357.45 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 109494657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).