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

C21H27F2N3O2 — CID 111866444

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
SMILESC/N=C(\NCCCCOCc1ccccc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C21H27F2N3O2/c1-24-21(26-15-18-11-5-6-12-19(18)28-20(22)23)25-13-7-8-14-27-16-17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3,(H2,24,25,26)
InChIKeyYUGRSIRJXPWDJO-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.95
Rot. Bonds11

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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine (PubChem CID 111866444) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
PubChem CID111866444
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
SMILESC/N=C(\NCCCCOCc1ccccc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C21H27F2N3O2/c1-24-21(26-15-18-11-5-6-12-19(18)28-20(22)23)25-13-7-8-14-27-16-17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3,(H2,24,25,26)
InChIKeyYUGRSIRJXPWDJO-UHFFFAOYSA-N
XLogP3.95
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.95
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-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865279
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111865714
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111218201
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407981

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine (CID 111866444) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine is C/N=C(\NCCCCOCc1ccccc1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
The InChIKey is YUGRSIRJXPWDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-24-21(26-15-18-11-5-6-12-19(18)28-20(22)23)25-13-7-8-14-27-16-17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine has a molecular weight of 391.46 g/mol, XLogP of 3.95, 11 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]-2-methyl-3-(4-phenylmethoxybutyl)guanidine is sourced from PubChem (CID 111866444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).