N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

C16H24F2IN3 — CID 111739735

IUPACN-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc(F)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H23F2N3.HI/c1-16(2)5-7-21(11-16)15(19-3)20-6-4-12-8-13(17)10-14(18)9-12;/h8-10H,4-7,11H2,1-3H3,(H,19,20);1H
InChIKeyIIBSHOGOMLCJGT-UHFFFAOYSA-N
MW423.29 g/mol
LogP3.43
Rot. Bonds3

About N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739735) has the molecular formula C16H24F2IN3 and a molecular weight of 423.29 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739735
Molecular FormulaC16H24F2IN3
Molecular Weight423.29 g/mol
Exact Mass423.10
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc(F)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H23F2N3.HI/c1-16(2)5-7-21(11-16)15(19-3)20-6-4-12-8-13(17)10-14(18)9-12;/h8-10H,4-7,11H2,1-3H3,(H,19,20);1H
InChIKeyIIBSHOGOMLCJGT-UHFFFAOYSA-N
XLogP3.43
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-(3,5-difluorophenyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453949
N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111739446
methyl 1-[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253565
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739984
2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111739450
N',3,3-trimethyl-N-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739653
N-[3-(3,4-dimethoxyphenyl)propyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738062
N-[2-(4-ethylpiperazin-1-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739767
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427778
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738483
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111739735) is N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1cc(F)cc(F)c1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IIBSHOGOMLCJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3.HI/c1-16(2)5-7-21(11-16)15(19-3)20-6-4-12-8-13(17)10-14(18)9-12;/h8-10H,4-7,11H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 423.29 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).