1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C15H29IN6O2 — CID 111408822

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N/C)NCCCOCC1CCCO1.I
InChIInChI=1S/C15H28N6O2.HI/c1-3-21-12-19-20-14(21)10-18-15(16-2)17-7-5-8-22-11-13-6-4-9-23-13;/h12-13H,3-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyZANYKXPYBKBCQC-UHFFFAOYSA-N
MW452.34 g/mol
LogP1.17
Rot. Bonds9

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111408822) has the molecular formula C15H29IN6O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111408822
Molecular FormulaC15H29IN6O2
Molecular Weight452.34 g/mol
Exact Mass452.14
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N/C)NCCCOCC1CCCO1.I
InChIInChI=1S/C15H28N6O2.HI/c1-3-21-12-19-20-14(21)10-18-15(16-2)17-7-5-8-22-11-13-6-4-9-23-13;/h12-13H,3-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyZANYKXPYBKBCQC-UHFFFAOYSA-N
XLogP1.17
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
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

2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111788851
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967940
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 106302880
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111788852
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111519278
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
CID 111783796
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407572

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111408822) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCn1cnnc1CN/C(=N/C)NCCCOCC1CCCO1.I.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ZANYKXPYBKBCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2.HI/c1-3-21-12-19-20-14(21)10-18-15(16-2)17-7-5-8-22-11-13-6-4-9-23-13;/h12-13H,3-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111408822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).