1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide

C23H32FIN4O2 — CID 111681483

IUPAC1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(c2ccccc2OC)C1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C23H31FN4O2.HI/c1-17(30-20-8-6-7-19(24)13-20)14-26-23(25-2)27-15-18-11-12-28(16-18)21-9-4-5-10-22(21)29-3;/h4-10,13,17-18H,11-12,14-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyUFMSOULMPHEOHQ-UHFFFAOYSA-N
MW542.44 g/mol
LogP3.91
Rot. Bonds8

About 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111681483) has the molecular formula C23H32FIN4O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111681483
Molecular FormulaC23H32FIN4O2
Molecular Weight542.44 g/mol
Exact Mass542.16
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(c2ccccc2OC)C1)NCC(C)Oc1cccc(F)c1.I
InChIInChI=1S/C23H31FN4O2.HI/c1-17(30-20-8-6-7-19(24)13-20)14-26-23(25-2)27-15-18-11-12-28(16-18)21-9-4-5-10-22(21)29-3;/h4-10,13,17-18H,11-12,14-16H2,1-3H3,(H2,25,26,27);1H
InChIKeyUFMSOULMPHEOHQ-UHFFFAOYSA-N
XLogP3.91
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111682035
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111678423
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111249095
1-[2-(2-fluorophenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111362446
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
1-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111340182
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673743
1-[2-(3-fluorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111503099
1-[(3-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 111285041
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 109387501

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111681483) is 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC1CCN(c2ccccc2OC)C1)NCC(C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UFMSOULMPHEOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2.HI/c1-17(30-20-8-6-7-19(24)13-20)14-26-23(25-2)27-15-18-11-12-28(16-18)21-9-4-5-10-22(21)29-3;/h4-10,13,17-18H,11-12,14-16H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 542.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111681483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).