1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C15H29IN4O — CID 111820163

IUPAC1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(C/N=C(\N)NCCC(C)C)on1.I
InChIInChI=1S/C15H28N4O.HI/c1-5-12(6-2)14-9-13(20-19-14)10-18-15(16)17-8-7-11(3)4;/h9,11-12H,5-8,10H2,1-4H3,(H3,16,17,18);1H
InChIKeyACLGHXHQALOWFH-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.65
Rot. Bonds8

About 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111820163) has the molecular formula C15H29IN4O and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111820163
Molecular FormulaC15H29IN4O
Molecular Weight408.33 g/mol
Exact Mass408.14
IUPAC Name1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CC)c1cc(C/N=C(\N)NCCC(C)C)on1.I
InChIInChI=1S/C15H28N4O.HI/c1-5-12(6-2)14-9-13(20-19-14)10-18-15(16)17-8-7-11(3)4;/h9,11-12H,5-8,10H2,1-4H3,(H3,16,17,18);1H
InChIKeyACLGHXHQALOWFH-UHFFFAOYSA-N
XLogP3.65
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111820204
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111820141
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111675144
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine
CID 111465268
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111820158
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111813613
N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111820191
2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111071333
1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111820173
2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111813602
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111585571

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111820163) is 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(C/N=C(\N)NCCC(C)C)on1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is ACLGHXHQALOWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O.HI/c1-5-12(6-2)14-9-13(20-19-14)10-18-15(16)17-8-7-11(3)4;/h9,11-12H,5-8,10H2,1-4H3,(H3,16,17,18);1H.
What are the key properties of 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 408.33 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111820163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).