1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C18H23FIN3O — CID 111492793

IUPAC1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C18H22FN3O.HI/c1-14(23-17-10-6-9-16(19)11-17)12-21-18(20-2)22-13-15-7-4-3-5-8-15;/h3-11,14H,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyGVROYESBQNTHIU-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.58
Rot. Bonds6

About 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111492793) has the molecular formula C18H23FIN3O and a molecular weight of 443.30 g/mol. Its IUPAC name is 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111492793
Molecular FormulaC18H23FIN3O
Molecular Weight443.30 g/mol
Exact Mass443.09
IUPAC Name1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C18H22FN3O.HI/c1-14(23-17-10-6-9-16(19)11-17)12-21-18(20-2)22-13-15-7-4-3-5-8-15;/h3-11,14H,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyGVROYESBQNTHIU-UHFFFAOYSA-N
XLogP3.58
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.58
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-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
1-[(4-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681671
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681534
1-[2-(3-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111681525
N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111680908
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681508
1-[2-(3-fluorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111503099
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111492793) is 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is GVROYESBQNTHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O.HI/c1-14(23-17-10-6-9-16(19)11-17)12-21-18(20-2)22-13-15-7-4-3-5-8-15;/h3-11,14H,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 443.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111492793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).