1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide

C14H22F2IN3O2 — CID 111051739

IUPAC1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NC(C)(C)C)cc1OC(F)F.I
InChIInChI=1S/C14H21F2N3O2.HI/c1-14(2,3)19-13(17)18-8-9-5-6-10(20-4)11(7-9)21-12(15)16;/h5-7,12H,8H2,1-4H3,(H3,17,18,19);1H
InChIKeyVHRWKRJOFKCVMI-UHFFFAOYSA-N
MW429.25 g/mol
LogP3.12
Rot. Bonds5

About 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide

1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide (PubChem CID 111051739) has the molecular formula C14H22F2IN3O2 and a molecular weight of 429.25 g/mol. Its IUPAC name is 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
PubChem CID111051739
Molecular FormulaC14H22F2IN3O2
Molecular Weight429.25 g/mol
Exact Mass429.07
IUPAC Name1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NC(C)(C)C)cc1OC(F)F.I
InChIInChI=1S/C14H21F2N3O2.HI/c1-14(2,3)19-13(17)18-8-9-5-6-10(20-4)11(7-9)21-12(15)16;/h5-7,12H,8H2,1-4H3,(H3,17,18,19);1H
InChIKeyVHRWKRJOFKCVMI-UHFFFAOYSA-N
XLogP3.12
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 53.12
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095711
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111049569
1-tert-butyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048173
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 111049570
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111051789
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111051760
1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111096728
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
1-tert-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066639

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide (CID 111051739) is 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NC(C)(C)C)cc1OC(F)F.I.
What is the InChIKey of 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide?
The InChIKey is VHRWKRJOFKCVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2.HI/c1-14(2,3)19-13(17)18-8-9-5-6-10(20-4)11(7-9)21-12(15)16;/h5-7,12H,8H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide?
1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide has a molecular weight of 429.25 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111051739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).