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

C18H28FIN4 — CID 111845664

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C18H27FN4.HI/c1-13-3-4-14(9-17(13)19)10-21-18(20-2)22-11-15-7-8-23(12-15)16-5-6-16;/h3-4,9,15-16H,5-8,10-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyAEUDCMRXOZLYJJ-UHFFFAOYSA-N
MW446.35 g/mol
LogP2.90
Rot. Bonds5

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

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111845664) has the molecular formula C18H28FIN4 and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111845664
Molecular FormulaC18H28FIN4
Molecular Weight446.35 g/mol
Exact Mass446.13
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C18H27FN4.HI/c1-13-3-4-14(9-17(13)19)10-21-18(20-2)22-11-15-7-8-23(12-15)16-5-6-16;/h3-4,9,15-16H,5-8,10-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyAEUDCMRXOZLYJJ-UHFFFAOYSA-N
XLogP2.90
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 52.90
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-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111845747
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898248
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854307
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111845377
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250385
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411047
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277134
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258792
1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111357587
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549463

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111845664) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(C)c(F)c1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AEUDCMRXOZLYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4.HI/c1-13-3-4-14(9-17(13)19)10-21-18(20-2)22-11-15-7-8-23(12-15)16-5-6-16;/h3-4,9,15-16H,5-8,10-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 446.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111845664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).