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

C15H24F2IN3O3 — CID 111051753

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C15H23F2N3O3.HI/c1-3-22-8-4-7-19-15(18)20-10-11-5-6-12(21-2)13(9-11)23-14(16)17;/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyWDPBZXHEAODITC-UHFFFAOYSA-N
MW459.28 g/mol
LogP2.75
Rot. Bonds10

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

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111051753) has the molecular formula C15H24F2IN3O3 and a molecular weight of 459.28 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111051753
Molecular FormulaC15H24F2IN3O3
Molecular Weight459.28 g/mol
Exact Mass459.08
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C15H23F2N3O3.HI/c1-3-22-8-4-7-19-15(18)20-10-11-5-6-12(21-2)13(9-11)23-14(16)17;/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyWDPBZXHEAODITC-UHFFFAOYSA-N
XLogP2.75
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731
1-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035669
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887
1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 111239667
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111051789
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223738
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111051758
1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051739

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (CID 111051753) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(N)=N/Cc1ccc(OC)c(OC(F)F)c1.I.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is WDPBZXHEAODITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O3.HI/c1-3-22-8-4-7-19-15(18)20-10-11-5-6-12(21-2)13(9-11)23-14(16)17;/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 459.28 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111051753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).