1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C17H28FIN4 — CID 111854307

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCc2ccc(F)c(C)c2)C1.I
InChIInChI=1S/C17H27FN4.HI/c1-4-22-8-7-15(12-22)11-21-17(19-3)20-10-14-5-6-16(18)13(2)9-14;/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyBUSVIPBHWFXBBQ-UHFFFAOYSA-N
MW434.34 g/mol
LogP2.76
Rot. Bonds5

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111854307) has the molecular formula C17H28FIN4 and a molecular weight of 434.34 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111854307
Molecular FormulaC17H28FIN4
Molecular Weight434.34 g/mol
Exact Mass434.13
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCc2ccc(F)c(C)c2)C1.I
InChIInChI=1S/C17H27FN4.HI/c1-4-22-8-7-15(12-22)11-21-17(19-3)20-10-14-5-6-16(18)13(2)9-14;/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyBUSVIPBHWFXBBQ-UHFFFAOYSA-N
XLogP2.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 52.76
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

1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847123
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875912
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111938321
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111853938
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845664
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111854535
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111854307) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is CCN1CCC(CN/C(=N\C)NCc2ccc(F)c(C)c2)C1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BUSVIPBHWFXBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4.HI/c1-4-22-8-7-15(12-22)11-21-17(19-3)20-10-14-5-6-16(18)13(2)9-14;/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 434.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111854307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).