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

C15H26IN7O — CID 111595307

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C15H25N7O.HI/c1-6-16-14(18-8-12-21-20-10-22(12)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
InChIKeyPLOYZZHTKPGRQY-UHFFFAOYSA-N
MW447.33 g/mol
LogP1.97
Rot. Bonds5

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111595307) 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-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111595307
Molecular FormulaC15H26IN7O
Molecular Weight447.33 g/mol
Exact Mass447.12
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C15H25N7O.HI/c1-6-16-14(18-8-12-21-20-10-22(12)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
InChIKeyPLOYZZHTKPGRQY-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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-[(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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111594283
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111534933
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
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111595517
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111592680
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111595518
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111595633
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111594878
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111595016
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111594387

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 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) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1C)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PLOYZZHTKPGRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O.HI/c1-6-16-14(18-8-12-21-20-10-22(12)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-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 447.33 g/mol, XLogP of 1.97, 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-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111595307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).