1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine

C17H18F2N4O3 — CID 111865530

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C17H18F2N4O3/c1-20-17(21-10-12-6-8-14(9-7-12)23(24)25)22-11-13-4-2-3-5-15(13)26-16(18)19/h2-9,16H,10-11H2,1H3,(H2,20,21,22)
InChIKeyUIPJEYODFXRFCP-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.06
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111865530) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111865530
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C17H18F2N4O3/c1-20-17(21-10-12-6-8-14(9-7-12)23(24)25)22-11-13-4-2-3-5-15(13)26-16(18)19/h2-9,16H,10-11H2,1H3,(H2,20,21,22)
InChIKeyUIPJEYODFXRFCP-UHFFFAOYSA-N
XLogP3.06
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.06
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-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111864881
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111865758
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111866204
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111864682
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111174467
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111864802
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853180
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (CID 111865530) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is C/N=C(/NCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is UIPJEYODFXRFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3/c1-20-17(21-10-12-6-8-14(9-7-12)23(24)25)22-11-13-4-2-3-5-15(13)26-16(18)19/h2-9,16H,10-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 364.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111865530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).