1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

C18H29IN6O — CID 86781188

IUPAC1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)N(C)CCC1CCOCC1.I
InChIInChI=1S/C18H28N6O.HI/c1-19-18(23(2)12-7-15-8-13-25-14-9-15)20-10-6-17-22-21-16-5-3-4-11-24(16)17;/h3-5,11,15H,6-10,12-14H2,1-2H3,(H,19,20);1H
InChIKeyNQDOPKKXXFYTQD-UHFFFAOYSA-N
MW472.38 g/mol
LogP2.21
Rot. Bonds6

About 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 86781188) has the molecular formula C18H29IN6O and a molecular weight of 472.38 g/mol. Its IUPAC name is 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID86781188
Molecular FormulaC18H29IN6O
Molecular Weight472.38 g/mol
Exact Mass472.14
IUPAC Name1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1nnc2ccccn12)N(C)CCC1CCOCC1.I
InChIInChI=1S/C18H28N6O.HI/c1-19-18(23(2)12-7-15-8-13-25-14-9-15)20-10-6-17-22-21-16-5-3-4-11-24(16)17;/h3-5,11,15H,6-10,12-14H2,1-2H3,(H,19,20);1H
InChIKeyNQDOPKKXXFYTQD-UHFFFAOYSA-N
XLogP2.21
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306136
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306883
1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299742
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694815
1,2-dimethyl-1-[(4-piperidin-1-ylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111414536
N'-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367706
3-(methoxymethyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111736683
1-(oxan-4-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 62385184
methyl 1-[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252720
N'-methyl-3-pentan-3-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743953
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111136494
3-cyclohexyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 31618840

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 86781188) is 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1nnc2ccccn12)N(C)CCC1CCOCC1.I.
What is the InChIKey of 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NQDOPKKXXFYTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.HI/c1-19-18(23(2)12-7-15-8-13-25-14-9-15)20-10-6-17-22-21-16-5-3-4-11-24(16)17;/h3-5,11,15H,6-10,12-14H2,1-2H3,(H,19,20);1H.
What are the key properties of 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?
1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 472.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[2-(oxan-4-yl)ethyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 86781188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).