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

C14H26N6 — CID 111740370

IUPACN-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1CC)N1CCC(C)(C)C1
InChIInChI=1S/C14H26N6/c1-5-15-13(20-8-7-14(3,4)10-20)16-9-12-18-17-11-19(12)6-2/h11H,5-10H2,1-4H3,(H,15,16)
InChIKeyCKUHWSGFUDQUOZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.50
Rot. Bonds4

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

N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide (PubChem CID 111740370) has the molecular formula C14H26N6 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
PubChem CID111740370
Molecular FormulaC14H26N6
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC NameN-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1CC)N1CCC(C)(C)C1
InChIInChI=1S/C14H26N6/c1-5-15-13(20-8-7-14(3,4)10-20)16-9-12-18-17-11-19(12)6-2/h11H,5-10H2,1-4H3,(H,15,16)
InChIKeyCKUHWSGFUDQUOZ-UHFFFAOYSA-N
XLogP1.50
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.50
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]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185812
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 111734931
4-(2,5-difluorophenyl)-N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450898
N-ethyl-3,3-dimethyl-N'-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740109
N-ethyl-3,3-dimethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739927
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744931
N'-[2-(diethylamino)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740404
N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739599
N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738874

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide (CID 111740370) is N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nncn1CC)N1CCC(C)(C)C1.
What is the InChIKey of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide?
The InChIKey is CKUHWSGFUDQUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6/c1-5-15-13(20-8-7-14(3,4)10-20)16-9-12-18-17-11-19(12)6-2/h11H,5-10H2,1-4H3,(H,15,16).
What are the key properties of N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide has a molecular weight of 278.40 g/mol, XLogP of 1.50, 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-ethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111740370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).