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

C21H32N6O2 — CID 111746741

IUPACN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCOCCOCC1CCN(/C(=N/Cc2ccccc2)NCc2nnc(C)n2C)C1
InChIInChI=1S/C21H32N6O2/c1-17-24-25-20(26(17)2)14-23-21(22-13-18-7-5-4-6-8-18)27-10-9-19(15-27)16-29-12-11-28-3/h4-8,19H,9-16H2,1-3H3,(H,22,23)
InChIKeyUPKKJJMQGCYOQL-UHFFFAOYSA-N
MW400.53 g/mol
LogP1.75
Rot. Bonds9

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

N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111746741) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111746741
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCOCCOCC1CCN(/C(=N/Cc2ccccc2)NCc2nnc(C)n2C)C1
InChIInChI=1S/C21H32N6O2/c1-17-24-25-20(26(17)2)14-23-21(22-13-18-7-5-4-6-8-18)27-10-9-19(15-27)16-29-12-11-28-3/h4-8,19H,9-16H2,1-3H3,(H,22,23)
InChIKeyUPKKJJMQGCYOQL-UHFFFAOYSA-N
XLogP1.75
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide 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',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-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731558
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145821
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethylpiperidine-1-carboximidamide
CID 111154507
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111747901
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290013
N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111746741) is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is COCCOCC1CCN(/C(=N/Cc2ccccc2)NCc2nnc(C)n2C)C1.
What is the InChIKey of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is UPKKJJMQGCYOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-17-24-25-20(26(17)2)14-23-21(22-13-18-7-5-4-6-8-18)27-10-9-19(15-27)16-29-12-11-28-3/h4-8,19H,9-16H2,1-3H3,(H,22,23).
What are the key properties of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 400.53 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111746741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).