1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine

C15H24F2N4O — CID 111865982

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)C)NCc1ccccc1OC(F)F
InChIInChI=1S/C15H24F2N4O/c1-18-15(19-9-6-10-21(2)3)20-11-12-7-4-5-8-13(12)22-14(16)17/h4-5,7-8,14H,6,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyHQQVLKPMMSJEPA-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.90
Rot. Bonds8

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine (PubChem CID 111865982) has the molecular formula C15H24F2N4O and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
PubChem CID111865982
Molecular FormulaC15H24F2N4O
Molecular Weight314.38 g/mol
Exact Mass314.19
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)C)NCc1ccccc1OC(F)F
InChIInChI=1S/C15H24F2N4O/c1-18-15(19-9-6-10-21(2)3)20-11-12-7-4-5-8-13(12)22-14(16)17/h4-5,7-8,14H,6,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyHQQVLKPMMSJEPA-UHFFFAOYSA-N
XLogP1.90
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111865714
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111866419
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111866204
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866257
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111866444

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine (CID 111865982) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine is C/N=C(\NCCCN(C)C)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine?
The InChIKey is HQQVLKPMMSJEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N4O/c1-18-15(19-9-6-10-21(2)3)20-11-12-7-4-5-8-13(12)22-14(16)17/h4-5,7-8,14H,6,9-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine has a molecular weight of 314.38 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine is sourced from PubChem (CID 111865982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).