1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C15H27IN8O — CID 111706358

IUPAC1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCCc1nc(C(C)C)no1.I
InChIInChI=1S/C15H26N8O.HI/c1-5-16-15(18-9-12-19-10-20-23(12)4)17-8-6-7-13-21-14(11(2)3)22-24-13;/h10-11H,5-9H2,1-4H3,(H2,16,17,18);1H
InChIKeyDAZANMMRAGZNMA-UHFFFAOYSA-N
MW462.34 g/mol
LogP1.63
Rot. Bonds8

About 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111706358) has the molecular formula C15H27IN8O and a molecular weight of 462.34 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111706358
Molecular FormulaC15H27IN8O
Molecular Weight462.34 g/mol
Exact Mass462.14
IUPAC Name1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCCc1nc(C(C)C)no1.I
InChIInChI=1S/C15H26N8O.HI/c1-5-16-15(18-9-12-19-10-20-23(12)4)17-8-6-7-13-21-14(11(2)3)22-24-13;/h10-11H,5-9H2,1-4H3,(H2,16,17,18);1H
InChIKeyDAZANMMRAGZNMA-UHFFFAOYSA-N
XLogP1.63
TPSA106.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950915
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554420
1-ethyl-2-(2-methylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111178247
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258686
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111635445
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111232152
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555386
1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111160754
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111216747
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705765
1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706598
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111554404

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111706358) is 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCCCc1nc(C(C)C)no1.I.
What is the InChIKey of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is DAZANMMRAGZNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N8O.HI/c1-5-16-15(18-9-12-19-10-20-23(12)4)17-8-6-7-13-21-14(11(2)3)22-24-13;/h10-11H,5-9H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 462.34 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111706358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).