2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide

C18H25FIN3O — CID 111753590

IUPAC2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(=N/Cc1ccc(F)cc1)NCCc1ccco1.I
InChIInChI=1S/C18H24FN3O.HI/c1-14(2)12-21-18(20-10-9-17-4-3-11-23-17)22-13-15-5-7-16(19)8-6-15;/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyVIMXENPLPWZTKK-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.97
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide

2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111753590) has the molecular formula C18H25FIN3O and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111753590
Molecular FormulaC18H25FIN3O
Molecular Weight445.32 g/mol
Exact Mass445.10
IUPAC Name2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(=N/Cc1ccc(F)cc1)NCCc1ccco1.I
InChIInChI=1S/C18H24FN3O.HI/c1-14(2)12-21-18(20-10-9-17-4-3-11-23-17)22-13-15-5-7-16(19)8-6-15;/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyVIMXENPLPWZTKK-UHFFFAOYSA-N
XLogP3.97
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.97
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-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(2-methylpropyl)guanidine
CID 111491474
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 111231943
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111233478
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111753522
1-butan-2-yl-2-[(3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842327
1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111777386
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711473
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 111777324
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355004

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide (CID 111753590) is 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide is CC(C)CN/C(=N/Cc1ccc(F)cc1)NCCc1ccco1.I.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is VIMXENPLPWZTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O.HI/c1-14(2)12-21-18(20-10-9-17-4-3-11-23-17)22-13-15-5-7-16(19)8-6-15;/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 445.32 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111753590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).