N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide

C17H33IN6O — CID 111739023

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H32N6O.HI/c1-6-24-11-7-9-18-16(23-10-8-17(3,4)13-23)19-12-15-21-20-14(2)22(15)5;/h6-13H2,1-5H3,(H,18,19);1H
InChIKeyOZRROZXMSOCCOE-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.35
Rot. Bonds7

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739023) has the molecular formula C17H33IN6O and a molecular weight of 464.40 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739023
Molecular FormulaC17H33IN6O
Molecular Weight464.40 g/mol
Exact Mass464.18
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H32N6O.HI/c1-6-24-11-7-9-18-16(23-10-8-17(3,4)13-23)19-12-15-21-20-14(2)22(15)5;/h6-13H2,1-5H3,(H,18,19);1H
InChIKeyOZRROZXMSOCCOE-UHFFFAOYSA-N
XLogP2.35
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
CID 111739020
N-(3-ethoxypropyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739025
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993822
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378489
tert-butyl N-[1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729763
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732986
ethyl 4-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328209
N-(2-ethoxyethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738667
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110965550
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344650
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489258
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111739023) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is CCOCCCN/C(=N\Cc1nnc(C)n1C)N1CCC(C)(C)C1.I.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OZRROZXMSOCCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O.HI/c1-6-24-11-7-9-18-16(23-10-8-17(3,4)13-23)19-12-15-21-20-14(2)22(15)5;/h6-13H2,1-5H3,(H,18,19);1H.
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 464.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).