N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide

C17H24N6 — CID 111724371

IUPACN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1C)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H24N6/c1-3-18-17(19-11-16-21-20-13-22(16)2)23-10-9-15(12-23)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,18,19)
InChIKeyQYGNKAMVGPVITN-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.77
Rot. Bonds4

About N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide

N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111724371) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111724371
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC NameN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1C)N1CCC(c2ccccc2)C1
InChIInChI=1S/C17H24N6/c1-3-18-17(19-11-16-21-20-13-22(16)2)23-10-9-15(12-23)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,18,19)
InChIKeyQYGNKAMVGPVITN-UHFFFAOYSA-N
XLogP1.77
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.77
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'}

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Related Compounds

N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743654
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426957
N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111724177
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301311
N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723386
N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111148984
N-ethyl-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724175
N-ethyl-3-phenyl-N'-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722820
N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723309
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723614

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide (CID 111724371) is N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nncn1C)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is QYGNKAMVGPVITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c1-3-18-17(19-11-16-21-20-13-22(16)2)23-10-9-15(12-23)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,18,19).
What are the key properties of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 312.42 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).