1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

C23H28FN5O — CID 111683936

IUPAC1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C23H28FN5O/c1-3-26-23(27-14-18(2)30-22-7-5-4-6-21(22)24)28-15-19-8-10-20(11-9-19)16-29-13-12-25-17-29/h4-13,17-18H,3,14-16H2,1-2H3,(H2,26,27,28)
InChIKeyFZJJEGCIHLDUAL-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.59
Rot. Bonds9

About 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111683936) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111683936
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(C)Oc1ccccc1F
InChIInChI=1S/C23H28FN5O/c1-3-26-23(27-14-18(2)30-22-7-5-4-6-21(22)24)28-15-19-8-10-20(11-9-19)16-29-13-12-25-17-29/h4-13,17-18H,3,14-16H2,1-2H3,(H2,26,27,28)
InChIKeyFZJJEGCIHLDUAL-UHFFFAOYSA-N
XLogP3.59
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178085
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111684690
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111684686
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111684559
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685110
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111683906
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111684844
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111903051
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111708729
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111896453

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111683936) is 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC(C)Oc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is FZJJEGCIHLDUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-3-26-23(27-14-18(2)30-22-7-5-4-6-21(22)24)28-15-19-8-10-20(11-9-19)16-29-13-12-25-17-29/h4-13,17-18H,3,14-16H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 409.51 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111683936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).