1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine

C18H21FN4O3 — CID 111678430

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3/c1-13(26-17-9-5-15(19)6-10-17)11-21-18(20-2)22-12-14-3-7-16(8-4-14)23(24)25/h3-10,13H,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyFAAXUWJVFIVZPN-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.87
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111678430) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111678430
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3/c1-13(26-17-9-5-15(19)6-10-17)11-21-18(20-2)22-12-14-3-7-16(8-4-14)23(24)25/h3-10,13H,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyFAAXUWJVFIVZPN-UHFFFAOYSA-N
XLogP2.87
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.87
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678115
1-[4-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111678808
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111677695
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558
2-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111677762
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111865530
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678580
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111678555

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (CID 111678430) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is C/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is FAAXUWJVFIVZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-13(26-17-9-5-15(19)6-10-17)11-21-18(20-2)22-12-14-3-7-16(8-4-14)23(24)25/h3-10,13H,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 360.39 g/mol, XLogP of 2.87, 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]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111678430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).