N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide

C17H25IN4 — CID 111739599

IUPACN'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H24N4.HI/c1-4-19-16(21-9-8-17(2,3)13-21)20-12-15-7-5-6-14(10-15)11-18;/h5-7,10H,4,8-9,12-13H2,1-3H3,(H,19,20);1H
InChIKeyWHYROWHSADERCY-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.37
Rot. Bonds3

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

N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739599) has the molecular formula C17H25IN4 and a molecular weight of 412.32 g/mol. Its IUPAC name is N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739599
Molecular FormulaC17H25IN4
Molecular Weight412.32 g/mol
Exact Mass412.11
IUPAC NameN'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C#N)c1)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H24N4.HI/c1-4-19-16(21-9-8-17(2,3)13-21)20-12-15-7-5-6-14(10-15)11-18;/h5-7,10H,4,8-9,12-13H2,1-3H3,(H,19,20);1H
InChIKeyWHYROWHSADERCY-UHFFFAOYSA-N
XLogP3.37
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.37
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

4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962407
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
N-ethyl-3,3-dimethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111739564
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111739513
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
N-ethyl-3,3-dimethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739927
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739593
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334
N-[(4-cyanophenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740325

Frequently Asked Questions

What is the IUPAC name of N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111739599) is N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(C#N)c1)N1CCC(C)(C)C1.I.
What is the InChIKey of N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WHYROWHSADERCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4.HI/c1-4-19-16(21-9-8-17(2,3)13-21)20-12-15-7-5-6-14(10-15)11-18;/h5-7,10H,4,8-9,12-13H2,1-3H3,(H,19,20);1H.
What are the key properties of N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 412.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).