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

C20H39IN4O2 — CID 109430016

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide
SMILESCCCCCCCCOCCCN/C(=N/Cc1nc(C)c(C)o1)NCC.I
InChIInChI=1S/C20H38N4O2.HI/c1-5-7-8-9-10-11-14-25-15-12-13-22-20(21-6-2)23-16-19-24-17(3)18(4)26-19;/h5-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyLKWNTEUDDBTTNH-UHFFFAOYSA-N
MW494.46 g/mol
LogP4.73
Rot. Bonds14

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide (PubChem CID 109430016) has the molecular formula C20H39IN4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide
PubChem CID109430016
Molecular FormulaC20H39IN4O2
Molecular Weight494.46 g/mol
Exact Mass494.21
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide
SMILESCCCCCCCCOCCCN/C(=N/Cc1nc(C)c(C)o1)NCC.I
InChIInChI=1S/C20H38N4O2.HI/c1-5-7-8-9-10-11-14-25-15-12-13-22-20(21-6-2)23-16-19-24-17(3)18(4)26-19;/h5-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyLKWNTEUDDBTTNH-UHFFFAOYSA-N
XLogP4.73
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 109430474
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine
CID 109431055
1-[2-[butyl(methyl)amino]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429208
1-[2-(4-butoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432086
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886010
1-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608931
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431560
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
1-(2-cyclohexylethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111953360
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431561
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-(3-octoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide (CID 109430016) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide is CCCCCCCCOCCCN/C(=N/Cc1nc(C)c(C)o1)NCC.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide?
The InChIKey is LKWNTEUDDBTTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.HI/c1-5-7-8-9-10-11-14-25-15-12-13-22-20(21-6-2)23-16-19-24-17(3)18(4)26-19;/h5-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide has a molecular weight of 494.46 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 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-(3-octoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 109430016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).