1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine

C16H22FN5O — CID 111678546

IUPAC1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(\NCCn1ccnc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C16H22FN5O/c1-13(23-15-5-3-14(17)4-6-15)11-21-16(18-2)20-8-10-22-9-7-19-12-22/h3-7,9,12-13H,8,10-11H2,1-2H3,(H2,18,20,21)
InChIKeyASGKIADLOSUHLE-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.65
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine

1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine (PubChem CID 111678546) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
PubChem CID111678546
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(\NCCn1ccnc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C16H22FN5O/c1-13(23-15-5-3-14(17)4-6-15)11-21-16(18-2)20-8-10-22-9-7-19-12-22/h3-7,9,12-13H,8,10-11H2,1-2H3,(H2,18,20,21)
InChIKeyASGKIADLOSUHLE-UHFFFAOYSA-N
XLogP1.65
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.65
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-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111681765
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111497509
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111362958
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111497402
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677750
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111678590
1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111678050
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111678080

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine (CID 111678546) is 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine is C/N=C(\NCCn1ccnc1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The InChIKey is ASGKIADLOSUHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-13(23-15-5-3-14(17)4-6-15)11-21-16(18-2)20-8-10-22-9-7-19-12-22/h3-7,9,12-13H,8,10-11H2,1-2H3,(H2,18,20,21).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine has a molecular weight of 319.38 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine is sourced from PubChem (CID 111678546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).