N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H25IN6 — CID 111724138

IUPACN'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2cncn2)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H24N6.HI/c1-22-21(26-12-11-19(14-26)18-5-3-2-4-6-18)24-13-17-7-9-20(10-8-17)27-16-23-15-25-27;/h2-10,15-16,19H,11-14H2,1H3,(H,22,24);1H
InChIKeyKGMJUBZWQKBDQA-UHFFFAOYSA-N
MW488.38 g/mol
LogP3.45
Rot. Bonds4

About N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111724138) has the molecular formula C21H25IN6 and a molecular weight of 488.38 g/mol. Its IUPAC name is N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111724138
Molecular FormulaC21H25IN6
Molecular Weight488.38 g/mol
Exact Mass488.12
IUPAC NameN'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2cncn2)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H24N6.HI/c1-22-21(26-12-11-19(14-26)18-5-3-2-4-6-18)24-13-17-7-9-20(10-8-17)27-16-23-15-25-27;/h2-10,15-16,19H,11-14H2,1H3,(H,22,24);1H
InChIKeyKGMJUBZWQKBDQA-UHFFFAOYSA-N
XLogP3.45
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-methyl-3-morpholin-4-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111728275
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722898
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-[(3-fluorophenyl)methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723418
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723687
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723019
N'-methyl-3-phenyl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722886
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723934
N'-methyl-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111722951
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722779
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724330

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111724138) is N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(-n2cncn2)cc1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KGMJUBZWQKBDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6.HI/c1-22-21(26-12-11-19(14-26)18-5-3-2-4-6-18)24-13-17-7-9-20(10-8-17)27-16-23-15-25-27;/h2-10,15-16,19H,11-14H2,1H3,(H,22,24);1H.
What are the key properties of N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 488.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111724138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).