3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C18H24F2N4O2S — CID 109422366

IUPAC3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCOc1cc(CN/C(=N/C)N(C)Cc2csc(C)n2)ccc1OC(F)F
InChIInChI=1S/C18H24F2N4O2S/c1-5-25-16-8-13(6-7-15(16)26-17(19)20)9-22-18(21-3)24(4)10-14-11-27-12(2)23-14/h6-8,11,17H,5,9-10H2,1-4H3,(H,21,22)
InChIKeyVBPOHIRIXKHRIX-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.66
Rot. Bonds8

About 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109422366) has the molecular formula C18H24F2N4O2S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109422366
Molecular FormulaC18H24F2N4O2S
Molecular Weight398.48 g/mol
Exact Mass398.16
IUPAC Name3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCOc1cc(CN/C(=N/C)N(C)Cc2csc(C)n2)ccc1OC(F)F
InChIInChI=1S/C18H24F2N4O2S/c1-5-25-16-8-13(6-7-15(16)26-17(19)20)9-22-18(21-3)24(4)10-14-11-27-12(2)23-14/h6-8,11,17H,5,9-10H2,1-4H3,(H,21,22)
InChIKeyVBPOHIRIXKHRIX-UHFFFAOYSA-N
XLogP3.66
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109422366) is 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCOc1cc(CN/C(=N/C)N(C)Cc2csc(C)n2)ccc1OC(F)F.
What is the InChIKey of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is VBPOHIRIXKHRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O2S/c1-5-25-16-8-13(6-7-15(16)26-17(19)20)9-22-18(21-3)24(4)10-14-11-27-12(2)23-14/h6-8,11,17H,5,9-10H2,1-4H3,(H,21,22).
What are the key properties of 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 398.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109422366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).