1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

C18H25FIN3O3 — CID 111797691

IUPAC1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCCCOCc1ccco1.I
InChIInChI=1S/C18H24FN3O3.HI/c1-2-20-18(22-12-14-6-7-17(23)16(19)11-14)21-8-4-9-24-13-15-5-3-10-25-15;/h3,5-7,10-11,23H,2,4,8-9,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyNRQVXLXZDGSBFR-UHFFFAOYSA-N
MW477.32 g/mol
LogP3.40
Rot. Bonds9

About 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111797691) has the molecular formula C18H25FIN3O3 and a molecular weight of 477.32 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111797691
Molecular FormulaC18H25FIN3O3
Molecular Weight477.32 g/mol
Exact Mass477.09
IUPAC Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCCCOCc1ccco1.I
InChIInChI=1S/C18H24FN3O3.HI/c1-2-20-18(22-12-14-6-7-17(23)16(19)11-14)21-8-4-9-24-13-15-5-3-10-25-15;/h3,5-7,10-11,23H,2,4,8-9,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyNRQVXLXZDGSBFR-UHFFFAOYSA-N
XLogP3.40
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 53.40
H-Bond Donors ≤ 53
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

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111797692
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111399519
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267854
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250472
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797905
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111399994
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111790463
3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111400036
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111398447
N-[5-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111399699
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111399612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111797691) is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(F)c1)NCCCOCc1ccco1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NRQVXLXZDGSBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3.HI/c1-2-20-18(22-12-14-6-7-17(23)16(19)11-14)21-8-4-9-24-13-15-5-3-10-25-15;/h3,5-7,10-11,23H,2,4,8-9,12-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 477.32 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111797691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).