1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide

C21H28FIN4O — CID 111232520

IUPAC1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1CCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C21H27FN4O.HI/c1-23-21(24-13-16-6-8-18(22)9-7-16)25-14-17-10-11-26(15-17)19-4-3-5-20(12-19)27-2;/h3-9,12,17H,10-11,13-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyLANKRSAZEMJFOG-UHFFFAOYSA-N
MW498.38 g/mol
LogP3.64
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111232520) has the molecular formula C21H28FIN4O and a molecular weight of 498.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111232520
Molecular FormulaC21H28FIN4O
Molecular Weight498.38 g/mol
Exact Mass498.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCC1CCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C21H27FN4O.HI/c1-23-21(24-13-16-6-8-18(22)9-7-16)25-14-17-10-11-26(15-17)19-4-3-5-20(12-19)27-2;/h3-9,12,17H,10-11,13-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyLANKRSAZEMJFOG-UHFFFAOYSA-N
XLogP3.64
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202019
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900382
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111169678
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848514
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178720
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001543
1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111410067
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005533
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111262028
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111535965
1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111249095

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111232520) is 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(F)cc1)NCC1CCN(c2cccc(OC)c2)C1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is LANKRSAZEMJFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O.HI/c1-23-21(24-13-16-6-8-18(22)9-7-16)25-14-17-10-11-26(15-17)19-4-3-5-20(12-19)27-2;/h3-9,12,17H,10-11,13-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 498.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111232520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).