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

C16H31IN4O2 — CID 109430892

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(CC)(CC)CO.I
InChIInChI=1S/C16H30N4O2.HI/c1-6-16(7-2,11-21)10-19-15(17-8-3)18-9-14-20-12(4)13(5)22-14;/h21H,6-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyOTYIOFZOYGXCTR-UHFFFAOYSA-N
MW438.35 g/mol
LogP2.76
Rot. Bonds8

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide (PubChem CID 109430892) has the molecular formula C16H31IN4O2 and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide
PubChem CID109430892
Molecular FormulaC16H31IN4O2
Molecular Weight438.35 g/mol
Exact Mass438.15
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(CC)(CC)CO.I
InChIInChI=1S/C16H30N4O2.HI/c1-6-16(7-2,11-21)10-19-15(17-8-3)18-9-14-20-12(4)13(5)22-14;/h21H,6-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyOTYIOFZOYGXCTR-UHFFFAOYSA-N
XLogP2.76
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(hydroxymethyl)-2-methylbutyl]guanidine
CID 109429763
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607315
3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 109429881
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 109430052
1-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432436
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
1-(2-cyclohexylethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111953360
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclopentyl)methyl]guanidine;hydroiodide
CID 109430348
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886010
3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109428698
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431910

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide (CID 109430892) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(CC)(CC)CO.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide?
The InChIKey is OTYIOFZOYGXCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2.HI/c1-6-16(7-2,11-21)10-19-15(17-8-3)18-9-14-20-12(4)13(5)22-14;/h21H,6-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide has a molecular weight of 438.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-ethyl-2-(hydroxymethyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109430892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).