N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide

C19H29IN6O — CID 111739531

IUPACN-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H28N6O.HI/c1-5-20-18(25-11-10-19(2,3)13-25)21-12-16-22-17(24-23-16)14-6-8-15(26-4)9-7-14;/h6-9H,5,10-13H2,1-4H3,(H,20,21)(H,22,23,24);1H
InChIKeyZAMMFEPVPGWHCM-UHFFFAOYSA-N
MW484.39 g/mol
LogP3.30
Rot. Bonds5

About N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739531) has the molecular formula C19H29IN6O and a molecular weight of 484.39 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739531
Molecular FormulaC19H29IN6O
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC NameN-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H28N6O.HI/c1-5-20-18(25-11-10-19(2,3)13-25)21-12-16-22-17(24-23-16)14-6-8-15(26-4)9-7-14;/h6-9H,5,10-13H2,1-4H3,(H,20,21)(H,22,23,24);1H
InChIKeyZAMMFEPVPGWHCM-UHFFFAOYSA-N
XLogP3.30
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111210799
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 110989220
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738508
N-ethyl-3,3-dimethyl-N'-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740109
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110976243
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235838
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111261487
tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465376
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199163
1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111101535

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111739531) is N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZAMMFEPVPGWHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.HI/c1-5-20-18(25-11-10-19(2,3)13-25)21-12-16-22-17(24-23-16)14-6-8-15(26-4)9-7-14;/h6-9H,5,10-13H2,1-4H3,(H,20,21)(H,22,23,24);1H.
What are the key properties of N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 484.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).