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

C18H33IN4O2 — CID 111675327

IUPAC1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCCC1CCCO1.I
InChIInChI=1S/C18H32N4O2.HI/c1-4-14(5-2)17-12-16(24-22-17)13-21-18(19-6-3)20-10-9-15-8-7-11-23-15;/h12,14-15H,4-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyVXMXEHZAZVPVRA-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.82
Rot. Bonds9

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

1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111675327) has the molecular formula C18H33IN4O2 and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111675327
Molecular FormulaC18H33IN4O2
Molecular Weight464.39 g/mol
Exact Mass464.16
IUPAC Name1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCCC1CCCO1.I
InChIInChI=1S/C18H32N4O2.HI/c1-4-14(5-2)17-12-16(24-22-17)13-21-18(19-6-3)20-10-9-15-8-7-11-23-15;/h12,14-15H,4-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyVXMXEHZAZVPVRA-UHFFFAOYSA-N
XLogP3.82
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
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

1-cyclohexyl-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111493170
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 110051530
1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676295
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675670
1-ethyl-3-(5-methoxypentyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674831
1-[4-(diethylamino)butyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676369
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111847014
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676537
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675043
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676372
4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111675293
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111675327) is 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCCC1CCCO1.I.
What is the InChIKey of 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is VXMXEHZAZVPVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2.HI/c1-4-14(5-2)17-12-16(24-22-17)13-21-18(19-6-3)20-10-9-15-8-7-11-23-15;/h12,14-15H,4-11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.39 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111675327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).