N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

C19H29F2IN4 — CID 111143981

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)N1CCCC(C)C1.I
InChIInChI=1S/C19H28F2N4.HI/c1-14-4-3-8-25(12-14)19(22-2)23-11-15-7-9-24(13-15)16-5-6-17(20)18(21)10-16;/h5-6,10,14-15H,3-4,7-9,11-13H2,1-2H3,(H,22,23);1H
InChIKeyZLUMRELOXCGSHQ-UHFFFAOYSA-N
MW478.37 g/mol
LogP3.72
Rot. Bonds3

About N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111143981) has the molecular formula C19H29F2IN4 and a molecular weight of 478.37 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111143981
Molecular FormulaC19H29F2IN4
Molecular Weight478.37 g/mol
Exact Mass478.14
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)N1CCCC(C)C1.I
InChIInChI=1S/C19H28F2N4.HI/c1-14-4-3-8-25(12-14)19(22-2)23-11-15-7-9-24(13-15)16-5-6-17(20)18(21)10-16;/h5-6,10,14-15H,3-4,7-9,11-13H2,1-2H3,(H,22,23);1H
InChIKeyZLUMRELOXCGSHQ-UHFFFAOYSA-N
XLogP3.72
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
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

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453382
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290595
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-(3-methylbutan-2-yl)guanidine
CID 111000869
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
CID 100849962
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853277
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894712
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469998
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111143981) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1CCN(c2ccc(F)c(F)c2)C1)N1CCCC(C)C1.I.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ZLUMRELOXCGSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4.HI/c1-14-4-3-8-25(12-14)19(22-2)23-11-15-7-9-24(13-15)16-5-6-17(20)18(21)10-16;/h5-6,10,14-15H,3-4,7-9,11-13H2,1-2H3,(H,22,23);1H.
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 478.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111143981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).