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

C21H27F2N3O3 — CID 109494943

IUPAC2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCc1cccc(OC)c1
InChIInChI=1S/C21H27F2N3O3/c1-3-24-21(25-12-11-15-5-4-6-18(13-15)28-2)26-14-19(27)16-7-9-17(10-8-16)29-20(22)23/h4-10,13,19-20,27H,3,11-12,14H2,1-2H3,(H2,24,25,26)
InChIKeyFHXDGVYYGYYNKR-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.13
Rot. Bonds10

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

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine (PubChem CID 109494943) has the molecular formula C21H27F2N3O3 and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
PubChem CID109494943
Molecular FormulaC21H27F2N3O3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCc1cccc(OC)c1
InChIInChI=1S/C21H27F2N3O3/c1-3-24-21(25-12-11-15-5-4-6-18(13-15)28-2)26-14-19(27)16-7-9-17(10-8-16)29-20(22)23/h4-10,13,19-20,27H,3,11-12,14H2,1-2H3,(H2,24,25,26)
InChIKeyFHXDGVYYGYYNKR-UHFFFAOYSA-N
XLogP3.13
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.13
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-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111396151
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987599
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111986820
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine
CID 109495609
1-(3-anilinopropyl)-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495658
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111702140
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111395656
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-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111246509
N-[2-[[N'-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109494527

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine (CID 109494943) is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCc1cccc(OC)c1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine?
The InChIKey is FHXDGVYYGYYNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-3-24-21(25-12-11-15-5-4-6-18(13-15)28-2)26-14-19(27)16-7-9-17(10-8-16)29-20(22)23/h4-10,13,19-20,27H,3,11-12,14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine?
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine has a molecular weight of 407.46 g/mol, XLogP of 3.13, 10 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-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109494943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).