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

C22H29F2N3O3 — CID 109494557

IUPAC1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1OC)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H29F2N3O3/c1-4-25-22(26-13-15(2)18-7-5-6-8-20(18)29-3)27-14-19(28)16-9-11-17(12-10-16)30-21(23)24/h5-12,15,19,21,28H,4,13-14H2,1-3H3,(H2,25,26,27)
InChIKeyOXACTYYYZGEETR-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.69
Rot. Bonds10

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

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine (PubChem CID 109494557) has the molecular formula C22H29F2N3O3 and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
PubChem CID109494557
Molecular FormulaC22H29F2N3O3
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1OC)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H29F2N3O3/c1-4-25-22(26-13-15(2)18-7-5-6-8-20(18)29-3)27-14-19(28)16-9-11-17(12-10-16)30-21(23)24/h5-12,15,19,21,28H,4,13-14H2,1-3H3,(H2,25,26,27)
InChIKeyOXACTYYYZGEETR-UHFFFAOYSA-N
XLogP3.69
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.69
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]-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-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 109494937
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 109494880
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 109494837
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109495648
1-ethyl-2-[2-(2-methoxyphenyl)propyl]-3-propylguanidine;hydroiodide
CID 111225492
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109494840
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine (CID 109494557) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine is CCN/C(=N\CC(C)c1ccccc1OC)NCC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine?
The InChIKey is OXACTYYYZGEETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O3/c1-4-25-22(26-13-15(2)18-7-5-6-8-20(18)29-3)27-14-19(28)16-9-11-17(12-10-16)30-21(23)24/h5-12,15,19,21,28H,4,13-14H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine?
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine has a molecular weight of 421.49 g/mol, XLogP of 3.69, 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]-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine is sourced from PubChem (CID 109494557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).