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

C18H33IN6O2 — CID 111736450

IUPACN-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCC(COC)C1.I
InChIInChI=1S/C18H32N6O2.HI/c1-3-19-17(22-12-8-15(13-22)14-26-2)20-9-6-11-24-18(25)23-10-5-4-7-16(23)21-24;/h15H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyDZDHFGZAARDKTO-UHFFFAOYSA-N
MW492.41 g/mol
LogP1.32
Rot. Bonds7

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

N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111736450) has the molecular formula C18H33IN6O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111736450
Molecular FormulaC18H33IN6O2
Molecular Weight492.41 g/mol
Exact Mass492.17
IUPAC NameN-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCC(COC)C1.I
InChIInChI=1S/C18H32N6O2.HI/c1-3-19-17(22-12-8-15(13-22)14-26-2)20-9-6-11-24-18(25)23-10-5-4-7-16(23)21-24;/h15H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyDZDHFGZAARDKTO-UHFFFAOYSA-N
XLogP1.32
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 51.32
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-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734444
4-ethoxy-N-ethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111959920
N-ethyl-3,5-dimethyl-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperidine-1-carboximidamide
CID 111153611
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748321
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
N-ethyl-3-(methoxymethyl)-N'-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735216
N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide
CID 109481298
1-cyclohexyl-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 110959159
1-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-propan-2-ylguanidine
CID 111125003
N-ethyl-N'-(2-methoxyethyl)-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736890
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111189974
1-(2-ethoxyethyl)-3-ethyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111896020

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111736450) is N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCC(COC)C1.I.
What is the InChIKey of N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DZDHFGZAARDKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2.HI/c1-3-19-17(22-12-8-15(13-22)14-26-2)20-9-6-11-24-18(25)23-10-5-4-7-16(23)21-24;/h15H,3-14H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(methoxymethyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111736450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).