1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

C17H27F2N3O2 — CID 111710047

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H27F2N3O2/c1-17(2,3)14(23-5)11-22-16(20-4)21-10-12-8-6-7-9-13(12)24-15(18)19/h6-9,14-15H,10-11H2,1-5H3,(H2,20,21,22)
InChIKeySXPVZWGVNZVNEA-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.01
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (PubChem CID 111710047) has the molecular formula C17H27F2N3O2 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
PubChem CID111710047
Molecular FormulaC17H27F2N3O2
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC(OC)C(C)(C)C
InChIInChI=1S/C17H27F2N3O2/c1-17(2,3)14(23-5)11-22-16(20-4)21-10-12-8-6-7-9-13(12)24-15(18)19/h6-9,14-15H,10-11H2,1-5H3,(H2,20,21,22)
InChIKeySXPVZWGVNZVNEA-UHFFFAOYSA-N
XLogP3.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methylpropyl)guanidine
CID 111179773
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111866418
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710294
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]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709587
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 111866430
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710854
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111865047

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (CID 111710047) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is C/N=C(/NCc1ccccc1OC(F)F)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The InChIKey is SXPVZWGVNZVNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O2/c1-17(2,3)14(23-5)11-22-16(20-4)21-10-12-8-6-7-9-13(12)24-15(18)19/h6-9,14-15H,10-11H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine has a molecular weight of 343.42 g/mol, XLogP of 3.01, 7 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-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111710047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).