1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C23H32FIN4 — CID 111624709

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C23H31FN4.HI/c1-23(2,19-8-7-9-20(24)14-19)17-27-22(25-3)26-15-18-12-13-28(16-18)21-10-5-4-6-11-21;/h4-11,14,18H,12-13,15-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyZFAHKZPHOFATNW-UHFFFAOYSA-N
MW510.44 g/mol
LogP4.41
Rot. Bonds6

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111624709) has the molecular formula C23H32FIN4 and a molecular weight of 510.44 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111624709
Molecular FormulaC23H32FIN4
Molecular Weight510.44 g/mol
Exact Mass510.17
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C23H31FN4.HI/c1-23(2,19-8-7-9-20(24)14-19)17-27-22(25-3)26-15-18-12-13-28(16-18)21-10-5-4-6-11-21;/h4-11,14,18H,12-13,15-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyZFAHKZPHOFATNW-UHFFFAOYSA-N
XLogP4.41
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 54.41
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-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111948548
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111948549
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111625373
1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948607
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625092
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111134168
2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111678423
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-propan-2-ylguanidine
CID 111123983
2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244485
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111360665

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111624709) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(c2ccccc2)C1)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZFAHKZPHOFATNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4.HI/c1-23(2,19-8-7-9-20(24)14-19)17-27-22(25-3)26-15-18-12-13-28(16-18)21-10-5-4-6-11-21;/h4-11,14,18H,12-13,15-17H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111624709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).