1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide

C18H23FIN3O — CID 111820505

IUPAC1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(C)Oc2cccc(F)c2)c1.I
InChIInChI=1S/C18H22FN3O.HI/c1-12-7-13(2)9-16(8-12)22-18(20)21-11-14(3)23-17-6-4-5-15(19)10-17;/h4-10,14H,11H2,1-3H3,(H3,20,21,22);1H
InChIKeyPTLLSWAMFKDCEC-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.25
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide (PubChem CID 111820505) has the molecular formula C18H23FIN3O and a molecular weight of 443.30 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
PubChem CID111820505
Molecular FormulaC18H23FIN3O
Molecular Weight443.30 g/mol
Exact Mass443.09
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(C)Oc2cccc(F)c2)c1.I
InChIInChI=1S/C18H22FN3O.HI/c1-12-7-13(2)9-16(8-12)22-18(20)21-11-14(3)23-17-6-4-5-15(19)10-17;/h4-10,14H,11H2,1-3H3,(H3,20,21,22);1H
InChIKeyPTLLSWAMFKDCEC-UHFFFAOYSA-N
XLogP4.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.25
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

2-[2-(3-fluorophenoxy)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111820519
2-[2-(3-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111465350
2-[2-(3-fluorophenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine
CID 136921329
2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111820308
2-(2-phenoxypropyl)-1-phenylguanidine
CID 111179320
1-(4-ethylphenyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111801523
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058117
1-(3-fluorophenyl)-2-(2-methylpropyl)guanidine
CID 62379621
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820299
2-[2-(3-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine
CID 111821629
N'-[2-(3-fluorophenoxy)propyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111465403
1-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide (CID 111820505) is 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC(C)Oc2cccc(F)c2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide?
The InChIKey is PTLLSWAMFKDCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O.HI/c1-12-7-13(2)9-16(8-12)22-18(20)21-11-14(3)23-17-6-4-5-15(19)10-17;/h4-10,14H,11H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 443.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111820505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).