N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C21H25IN4 — CID 111723386

IUPACN'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H24N4.HI/c1-2-23-21(24-15-18-10-8-17(14-22)9-11-18)25-13-12-20(16-25)19-6-4-3-5-7-19;/h3-11,20H,2,12-13,15-16H2,1H3,(H,23,24);1H
InChIKeyVEVYPYDYDYIPJK-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.13
Rot. Bonds4

About N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111723386) has the molecular formula C21H25IN4 and a molecular weight of 460.36 g/mol. Its IUPAC name is N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111723386
Molecular FormulaC21H25IN4
Molecular Weight460.36 g/mol
Exact Mass460.11
IUPAC NameN'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H24N4.HI/c1-2-23-21(24-15-18-10-8-17(14-22)9-11-18)25-13-12-20(16-25)19-6-4-3-5-7-19;/h3-11,20H,2,12-13,15-16H2,1H3,(H,23,24);1H
InChIKeyVEVYPYDYDYIPJK-UHFFFAOYSA-N
XLogP4.13
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.13
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'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111992867
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723614
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723813
N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723309
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723786
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723802
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N-ethyl-3-phenyl-N'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723388
N-ethyl-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724175

Frequently Asked Questions

What is the IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111723386) is N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VEVYPYDYDYIPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4.HI/c1-2-23-21(24-15-18-10-8-17(14-22)9-11-18)25-13-12-20(16-25)19-6-4-3-5-7-19;/h3-11,20H,2,12-13,15-16H2,1H3,(H,23,24);1H.
What are the key properties of N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111723386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).