N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide

C15H27IN6O — CID 111737316

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N1CCC(COC)C1.I
InChIInChI=1S/C15H26N6O.HI/c1-5-7-16-15(21-8-6-13(10-21)11-22-4)17-9-14-19-18-12(2)20(14)3;/h5,13H,1,6-11H2,2-4H3,(H,16,17);1H
InChIKeyJEGKKPTXHBZFOQ-UHFFFAOYSA-N
MW434.33 g/mol
LogP1.34
Rot. Bonds6

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737316) has the molecular formula C15H27IN6O and a molecular weight of 434.33 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737316
Molecular FormulaC15H27IN6O
Molecular Weight434.33 g/mol
Exact Mass434.13
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N1CCC(COC)C1.I
InChIInChI=1S/C15H26N6O.HI/c1-5-7-16-15(21-8-6-13(10-21)11-22-4)17-9-14-19-18-12(2)20(14)3;/h5,13H,1,6-11H2,2-4H3,(H,16,17);1H
InChIKeyJEGKKPTXHBZFOQ-UHFFFAOYSA-N
XLogP1.34
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 111156397
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111327089
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746741
4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111367541
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111167584
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 109387310
N',3-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724974
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111264366
N-ethyl-3-(methoxymethyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119154058
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749089
N-ethyl-3-(methoxymethyl)-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111736471
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-2-methylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111608106

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide (CID 111737316) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)N1CCC(COC)C1.I.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is JEGKKPTXHBZFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O.HI/c1-5-7-16-15(21-8-6-13(10-21)11-22-4)17-9-14-19-18-12(2)20(14)3;/h5,13H,1,6-11H2,2-4H3,(H,16,17);1H.
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 434.33 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).