1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

C17H27F2N3O3 — CID 111605227

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCC(C)(C)OC)ccc1OC(F)F
InChIInChI=1S/C17H27F2N3O3/c1-6-24-14-9-12(7-8-13(14)25-15(18)19)10-21-16(20-4)22-11-17(2,3)23-5/h7-9,15H,6,10-11H2,1-5H3,(H2,20,21,22)
InChIKeyLYICVSXMUWCYCJ-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.78
Rot. Bonds9

About 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (PubChem CID 111605227) has the molecular formula C17H27F2N3O3 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
PubChem CID111605227
Molecular FormulaC17H27F2N3O3
Molecular Weight359.42 g/mol
Exact Mass359.20
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCC(C)(C)OC)ccc1OC(F)F
InChIInChI=1S/C17H27F2N3O3/c1-6-24-14-9-12(7-8-13(14)25-15(18)19)10-21-16(20-4)22-11-17(2,3)23-5/h7-9,15H,6,10-11H2,1-5H3,(H2,20,21,22)
InChIKeyLYICVSXMUWCYCJ-UHFFFAOYSA-N
XLogP2.78
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.78
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'}

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Related Compounds

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709587
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656067
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472223
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250598
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217058
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine
CID 111592533
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359578
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229940
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971215
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137149
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950763

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (CID 111605227) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is CCOc1cc(CN/C(=N/C)NCC(C)(C)OC)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The InChIKey is LYICVSXMUWCYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O3/c1-6-24-14-9-12(7-8-13(14)25-15(18)19)10-21-16(20-4)22-11-17(2,3)23-5/h7-9,15H,6,10-11H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine has a molecular weight of 359.42 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is sourced from PubChem (CID 111605227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).