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

C17H19F2N3O — CID 110954714

IUPAC1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C17H19F2N3O/c1-20-17(21-11-13-7-3-2-4-8-13)22-12-14-9-5-6-10-15(14)23-16(18)19/h2-10,16H,11-12H2,1H3,(H2,20,21,22)
InChIKeyCQKVMAZOKIODLM-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.15
Rot. Bonds6

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

1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (PubChem CID 110954714) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
PubChem CID110954714
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C17H19F2N3O/c1-20-17(21-11-13-7-3-2-4-8-13)22-12-14-9-5-6-10-15(14)23-16(18)19/h2-10,16H,11-12H2,1H3,(H2,20,21,22)
InChIKeyCQKVMAZOKIODLM-UHFFFAOYSA-N
XLogP3.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine (CID 110954714) is 1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
The InChIKey is CQKVMAZOKIODLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-20-17(21-11-13-7-3-2-4-8-13)22-12-14-9-5-6-10-15(14)23-16(18)19/h2-10,16H,11-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine?
1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine has a molecular weight of 319.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110954714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).