1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine

C21H28FN3O2 — CID 109409833

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H28FN3O2/c1-3-23-21(25-14-18(15-26)17-8-5-4-6-9-17)24-13-16(2)27-20-11-7-10-19(22)12-20/h4-12,16,18,26H,3,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyOGEYCUBWCZLZEO-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.92
Rot. Bonds9

About 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine

1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109409833) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
PubChem CID109409833
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(CO)c1ccccc1)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H28FN3O2/c1-3-23-21(25-14-18(15-26)17-8-5-4-6-9-17)24-13-16(2)27-20-11-7-10-19(22)12-20/h4-12,16,18,26H,3,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyOGEYCUBWCZLZEO-UHFFFAOYSA-N
XLogP2.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111502894
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408000
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111681567
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111681714
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078
N-ethyl-2-[3-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111681959
2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111987758
4-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111681200
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408486

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine (CID 109409833) is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\CC(CO)c1ccccc1)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is OGEYCUBWCZLZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-3-23-21(25-14-18(15-26)17-8-5-4-6-9-17)24-13-16(2)27-20-11-7-10-19(22)12-20/h4-12,16,18,26H,3,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine?
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 373.47 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(3-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109409833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).