1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C19H27F2N5O2 — CID 111950763

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCOc1cc(CN/C(=N/C)NCc2c(C)nn(C)c2C)ccc1OC(F)F
InChIInChI=1S/C19H27F2N5O2/c1-6-27-17-9-14(7-8-16(17)28-18(20)21)10-23-19(22-4)24-11-15-12(2)25-26(5)13(15)3/h7-9,18H,6,10-11H2,1-5H3,(H2,22,23,24)
InChIKeyGCJSVRSKANEEOW-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.90
Rot. Bonds8

About 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111950763) has the molecular formula C19H27F2N5O2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111950763
Molecular FormulaC19H27F2N5O2
Molecular Weight395.45 g/mol
Exact Mass395.21
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCOc1cc(CN/C(=N/C)NCc2c(C)nn(C)c2C)ccc1OC(F)F
InChIInChI=1S/C19H27F2N5O2/c1-6-27-17-9-14(7-8-16(17)28-18(20)21)10-23-19(22-4)24-11-15-12(2)25-26(5)13(15)3/h7-9,18H,6,10-11H2,1-5H3,(H2,22,23,24)
InChIKeyGCJSVRSKANEEOW-UHFFFAOYSA-N
XLogP2.90
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
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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Related Compounds

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951554
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952498
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111783199
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951331
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782290
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359578
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905493
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472223
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111533836
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605227
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852153
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952824

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111950763) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCOc1cc(CN/C(=N/C)NCc2c(C)nn(C)c2C)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is GCJSVRSKANEEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5O2/c1-6-27-17-9-14(7-8-16(17)28-18(20)21)10-23-19(22-4)24-11-15-12(2)25-26(5)13(15)3/h7-9,18H,6,10-11H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 395.45 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111950763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).