N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H33IN6O2 — CID 111745684

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)N1CCC(COCCOC)C1.I
InChIInChI=1S/C18H32N6O2.HI/c1-3-19-18(23-9-7-15(13-23)14-26-11-10-25-2)20-12-17-22-21-16-6-4-5-8-24(16)17;/h15H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyBSCDSZUWCKQXGI-UHFFFAOYSA-N
MW492.41 g/mol
LogP1.68
Rot. Bonds8

About N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111745684) has the molecular formula C18H33IN6O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111745684
Molecular FormulaC18H33IN6O2
Molecular Weight492.41 g/mol
Exact Mass492.17
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)N1CCC(COCCOC)C1.I
InChIInChI=1S/C18H32N6O2.HI/c1-3-19-18(23-9-7-15(13-23)14-26-11-10-25-2)20-12-17-22-21-16-6-4-5-8-24(16)17;/h15H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyBSCDSZUWCKQXGI-UHFFFAOYSA-N
XLogP1.68
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-3-(methoxymethyl)-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111736471
(3R)-N-ethyl-3-hydroxy-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550461
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734174
N-ethyl-3-pentan-3-yl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743876
4-ethoxy-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958932
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-3,5-dimethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111154269
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746646
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743709
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748272
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111745684) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCC2)N1CCC(COCCOC)C1.I.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BSCDSZUWCKQXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2.HI/c1-3-19-18(23-9-7-15(13-23)14-26-11-10-25-2)20-12-17-22-21-16-6-4-5-8-24(16)17;/h15H,3-14H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111745684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).