1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C21H29FIN3O4 — CID 111502630

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C21H28FN3O4.HI/c1-14(29-17-9-7-6-8-16(17)22)12-24-21(23-2)25-13-15-10-18(26-3)20(28-5)19(11-15)27-4;/h6-11,14H,12-13H2,1-5H3,(H2,23,24,25);1H
InChIKeyVNNKLKFCXOYMCM-UHFFFAOYSA-N
MW533.38 g/mol
LogP3.60
Rot. Bonds9

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111502630) has the molecular formula C21H29FIN3O4 and a molecular weight of 533.38 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111502630
Molecular FormulaC21H29FIN3O4
Molecular Weight533.38 g/mol
Exact Mass533.12
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C21H28FN3O4.HI/c1-14(29-17-9-7-6-8-16(17)22)12-24-21(23-2)25-13-15-10-18(26-3)20(28-5)19(11-15)27-4;/h6-11,14H,12-13H2,1-5H3,(H2,23,24,25);1H
InChIKeyVNNKLKFCXOYMCM-UHFFFAOYSA-N
XLogP3.60
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682413
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111518278
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111361676
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683431
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797207
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111682593
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111496215
1-[2-(2-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111502630) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VNNKLKFCXOYMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4.HI/c1-14(29-17-9-7-6-8-16(17)22)12-24-21(23-2)25-13-15-10-18(26-3)20(28-5)19(11-15)27-4;/h6-11,14H,12-13H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 533.38 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111502630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).