N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C14H20BrFIN3 — CID 110934328

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)c(Br)c1)N1CCCC1.I
InChIInChI=1S/C14H19BrFN3.HI/c1-17-14(19-8-2-3-9-19)18-7-6-11-4-5-13(16)12(15)10-11;/h4-5,10H,2-3,6-9H2,1H3,(H,17,18);1H
InChIKeyDOVPOJXBUCWVRV-UHFFFAOYSA-N
MW456.14 g/mol
LogP3.42
Rot. Bonds3

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110934328) has the molecular formula C14H20BrFIN3 and a molecular weight of 456.14 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110934328
Molecular FormulaC14H20BrFIN3
Molecular Weight456.14 g/mol
Exact Mass454.99
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)c(Br)c1)N1CCCC1.I
InChIInChI=1S/C14H19BrFN3.HI/c1-17-14(19-8-2-3-9-19)18-7-6-11-4-5-13(16)12(15)10-11;/h4-5,10H,2-3,6-9H2,1H3,(H,17,18);1H
InChIKeyDOVPOJXBUCWVRV-UHFFFAOYSA-N
XLogP3.42
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.14
LogP ≤ 53.42
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-bromo-4-fluorophenyl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166423
N'-[2-(3-bromo-4-fluorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111076048
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184191
(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299748
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968707
3-[2-[[N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632838
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56505972
N'-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 110934133
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904523
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146954
(3R)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 94631257

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 110934328) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1ccc(F)c(Br)c1)N1CCCC1.I.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DOVPOJXBUCWVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3.HI/c1-17-14(19-8-2-3-9-19)18-7-6-11-4-5-13(16)12(15)10-11;/h4-5,10H,2-3,6-9H2,1H3,(H,17,18);1H.
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 456.14 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110934328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).