1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C17H27F2IN4O — CID 111894712

IUPAC1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCC1CCN(c2ccc(F)c(F)c2)C1.I
InChIInChI=1S/C17H26F2N4O.HI/c1-3-24-9-7-21-17(20-2)22-11-13-6-8-23(12-13)14-4-5-15(18)16(19)10-14;/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyPGYYRTKEVBRNHA-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.61
Rot. Bonds7

About 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111894712) has the molecular formula C17H27F2IN4O and a molecular weight of 468.33 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111894712
Molecular FormulaC17H27F2IN4O
Molecular Weight468.33 g/mol
Exact Mass468.12
IUPAC Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCC1CCN(c2ccc(F)c(F)c2)C1.I
InChIInChI=1S/C17H26F2N4O.HI/c1-3-24-9-7-21-17(20-2)22-11-13-6-8-23(12-13)14-4-5-15(18)16(19)10-14;/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyPGYYRTKEVBRNHA-UHFFFAOYSA-N
XLogP2.61
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-butoxyethoxy)ethyl]-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111693487
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353771
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277
1-cyclohexyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957395
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192751
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469998
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003268
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143981
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302
1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 110985780

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111894712) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCC1CCN(c2ccc(F)c(F)c2)C1.I.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is PGYYRTKEVBRNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O.HI/c1-3-24-9-7-21-17(20-2)22-11-13-6-8-23(12-13)14-4-5-15(18)16(19)10-14;/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 468.33 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111894712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).