N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide

C13H23N5 — CID 111739396

IUPACN-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCn1ccnc1)N1CCC(C)(C)C1
InChIInChI=1S/C13H23N5/c1-13(2)4-7-18(10-13)12(14-3)16-6-9-17-8-5-15-11-17/h5,8,11H,4,6-7,9-10H2,1-3H3,(H,14,16)
InChIKeyOYRUGWBFSBNWGI-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.19
Rot. Bonds3

About N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide

N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide (PubChem CID 111739396) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide
PubChem CID111739396
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC NameN-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCn1ccnc1)N1CCC(C)(C)C1
InChIInChI=1S/C13H23N5/c1-13(2)4-7-18(10-13)12(14-3)16-6-9-17-8-5-15-11-17/h5,8,11H,4,6-7,9-10H2,1-3H3,(H,14,16)
InChIKeyOYRUGWBFSBNWGI-UHFFFAOYSA-N
XLogP1.19
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-imidazol-1-ylethyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744786
N-(2-imidazol-1-ylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109451863
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738084
N',3,3-trimethyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739345
N-(2-imidazol-1-ylethyl)-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961738
N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947319
N',3,3-trimethyl-N-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739653
4-(furan-2-carbonyl)-N-(2-imidazol-1-ylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111166861
N-(2-imidazol-1-ylethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143155
N-[2-(4-ethylpiperazin-1-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739767
N-[(2-imidazol-1-ylphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739044
N-(2-imidazol-1-ylethyl)-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119131238

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide (CID 111739396) is N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide is C/N=C(\NCCn1ccnc1)N1CCC(C)(C)C1.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The InChIKey is OYRUGWBFSBNWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-13(2)4-7-18(10-13)12(14-3)16-6-9-17-8-5-15-11-17/h5,8,11H,4,6-7,9-10H2,1-3H3,(H,14,16).
What are the key properties of N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide?
N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide has a molecular weight of 249.36 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111739396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).