N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide

C24H31IN6O — CID 111731558

IUPACN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C2CCN(/C(=N/Cc3ccccc3)NCc3nnc(C)n3C)C2)cc1.I
InChIInChI=1S/C24H30N6O.HI/c1-18-27-28-23(29(18)2)16-26-24(25-15-19-7-5-4-6-8-19)30-14-13-21(17-30)20-9-11-22(31-3)12-10-20;/h4-12,21H,13-17H2,1-3H3,(H,25,26);1H
InChIKeyVFDQTOFIARBAKX-UHFFFAOYSA-N
MW546.46 g/mol
LogP3.89
Rot. Bonds6

About N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111731558) has the molecular formula C24H31IN6O and a molecular weight of 546.46 g/mol. Its IUPAC name is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111731558
Molecular FormulaC24H31IN6O
Molecular Weight546.46 g/mol
Exact Mass546.16
IUPAC NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C2CCN(/C(=N/Cc3ccccc3)NCc3nnc(C)n3C)C2)cc1.I
InChIInChI=1S/C24H30N6O.HI/c1-18-27-28-23(29(18)2)16-26-24(25-15-19-7-5-4-6-8-19)30-14-13-21(17-30)20-9-11-22(31-3)12-10-20;/h4-12,21H,13-17H2,1-3H3,(H,25,26);1H
InChIKeyVFDQTOFIARBAKX-UHFFFAOYSA-N
XLogP3.89
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.89
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'}

Analyze N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145821
N',3-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724974
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746741
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethylpiperidine-1-carboximidamide
CID 111154507
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290013
N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732982
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767848
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367151
3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111732077

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111731558) is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide is COc1ccc(C2CCN(/C(=N/Cc3ccccc3)NCc3nnc(C)n3C)C2)cc1.I.
What is the InChIKey of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VFDQTOFIARBAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.HI/c1-18-27-28-23(29(18)2)16-26-24(25-15-19-7-5-4-6-8-19)30-14-13-21(17-30)20-9-11-22(31-3)12-10-20;/h4-12,21H,13-17H2,1-3H3,(H,25,26);1H.
What are the key properties of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 546.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111731558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).