1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

C15H26IN7O — CID 111594495

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C15H25N7O.HI/c1-6-22-10-20-21-12(22)8-18-14(16-5)19-9-13-17-7-11(23-13)15(2,3)4;/h7,10H,6,8-9H2,1-5H3,(H2,16,18,19);1H
InChIKeyRHJPJEDEZQCSIG-UHFFFAOYSA-N
MW447.33 g/mol
LogP2.07
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111594495) has the molecular formula C15H26IN7O and a molecular weight of 447.33 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111594495
Molecular FormulaC15H26IN7O
Molecular Weight447.33 g/mol
Exact Mass447.12
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C15H25N7O.HI/c1-6-22-10-20-21-12(22)8-18-14(16-5)19-9-13-17-7-11(23-13)15(2,3)4;/h7,10H,6,8-9H2,1-5H3,(H2,16,18,19);1H
InChIKeyRHJPJEDEZQCSIG-UHFFFAOYSA-N
XLogP2.07
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110966317
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111595307
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111892250
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111592310
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111595308
1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111891631
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111593393
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111594936

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111594495) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is CCn1cnnc1CN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RHJPJEDEZQCSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O.HI/c1-6-22-10-20-21-12(22)8-18-14(16-5)19-9-13-17-7-11(23-13)15(2,3)4;/h7,10H,6,8-9H2,1-5H3,(H2,16,18,19);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 447.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111594495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).