1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine

C17H27F2N3O2 — CID 110964435

IUPAC1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NC(C)(C)C
InChIInChI=1S/C17H27F2N3O2/c1-6-20-16(22-17(3,4)5)21-11-12-8-9-13(24-15(18)19)14(10-12)23-7-2/h8-10,15H,6-7,11H2,1-5H3,(H2,20,21,22)
InChIKeyGBYHHZVBIOUEOB-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.54
Rot. Bonds7

About 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine

1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine (PubChem CID 110964435) has the molecular formula C17H27F2N3O2 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
PubChem CID110964435
Molecular FormulaC17H27F2N3O2
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NC(C)(C)C
InChIInChI=1S/C17H27F2N3O2/c1-6-20-16(22-17(3,4)5)21-11-12-8-9-13(24-15(18)19)14(10-12)23-7-2/h8-10,15H,6-7,11H2,1-5H3,(H2,20,21,22)
InChIKeyGBYHHZVBIOUEOB-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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

N-tert-butyl-2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111384603
1-butan-2-yl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110943262
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223738
1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111547260
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193178
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137150
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522244
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879745
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017023
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477295
1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845156
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915045

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine (CID 110964435) is 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine?
The InChIKey is GBYHHZVBIOUEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O2/c1-6-20-16(22-17(3,4)5)21-11-12-8-9-13(24-15(18)19)14(10-12)23-7-2/h8-10,15H,6-7,11H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine?
1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine has a molecular weight of 343.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 110964435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).