2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C18H22F2IN3O — CID 111600854

IUPAC2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CCc2cc(F)ccc2F)cc1.I
InChIInChI=1S/C18H21F2N3O.HI/c1-12(2)24-16-6-4-15(5-7-16)23-18(21)22-10-9-13-11-14(19)3-8-17(13)20;/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22,23);1H
InChIKeyXIVQACHPEGSZTE-UHFFFAOYSA-N
MW461.29 g/mol
LogP4.34
Rot. Bonds6

About 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111600854) has the molecular formula C18H22F2IN3O and a molecular weight of 461.29 g/mol. Its IUPAC name is 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111600854
Molecular FormulaC18H22F2IN3O
Molecular Weight461.29 g/mol
Exact Mass461.08
IUPAC Name2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CCc2cc(F)ccc2F)cc1.I
InChIInChI=1S/C18H21F2N3O.HI/c1-12(2)24-16-6-4-15(5-7-16)23-18(21)22-10-9-13-11-14(19)3-8-17(13)20;/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22,23);1H
InChIKeyXIVQACHPEGSZTE-UHFFFAOYSA-N
XLogP4.34
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111064566
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077796
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111805064
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585
2-[2-(3-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111046969
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089343
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701
2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111026069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111600854) is 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/CCc2cc(F)ccc2F)cc1.I.
What is the InChIKey of 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is XIVQACHPEGSZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O.HI/c1-12(2)24-16-6-4-15(5-7-16)23-18(21)22-10-9-13-11-14(19)3-8-17(13)20;/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 461.29 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111600854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).