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

C15H28N6 — CID 111734891

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
SMILESCCn1cnnc1CN/C(=N\C)N1CCC(CC(C)C)C1
InChIInChI=1S/C15H28N6/c1-5-20-11-18-19-14(20)9-17-15(16-4)21-7-6-13(10-21)8-12(2)3/h11-13H,5-10H2,1-4H3,(H,16,17)
InChIKeyYFZLJGXKTOGFMP-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.74
Rot. Bonds5

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide (PubChem CID 111734891) has the molecular formula C15H28N6 and a molecular weight of 292.43 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
PubChem CID111734891
Molecular FormulaC15H28N6
Molecular Weight292.43 g/mol
Exact Mass292.24
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
SMILESCCn1cnnc1CN/C(=N\C)N1CCC(CC(C)C)C1
InChIInChI=1S/C15H28N6/c1-5-20-11-18-19-14(20)9-17-15(16-4)21-7-6-13(10-21)8-12(2)3/h11-13H,5-10H2,1-4H3,(H,16,17)
InChIKeyYFZLJGXKTOGFMP-UHFFFAOYSA-N
XLogP1.74
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.74
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-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734931
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143954
N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 109405881
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734110
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143353
N-[2-[ethyl(methyl)amino]ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734420
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744931
4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110960159
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734238
N'-methyl-3-(2-methylpropyl)-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111734751
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119159840
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256113

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide (CID 111734891) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide is CCn1cnnc1CN/C(=N\C)N1CCC(CC(C)C)C1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide?
The InChIKey is YFZLJGXKTOGFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6/c1-5-20-11-18-19-14(20)9-17-15(16-4)21-7-6-13(10-21)8-12(2)3/h11-13H,5-10H2,1-4H3,(H,16,17).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide has a molecular weight of 292.43 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111734891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).