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

C21H33IN4O2 — CID 109430474

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCCCOCCc1ccccc1.I
InChIInChI=1S/C21H32N4O2.HI/c1-4-22-21(24-16-20-25-17(2)18(3)27-20)23-13-8-9-14-26-15-12-19-10-6-5-7-11-19;/h5-7,10-11H,4,8-9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyJMCBYIVBAKTFPZ-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.00
Rot. Bonds11

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (PubChem CID 109430474) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
PubChem CID109430474
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCCCOCCc1ccccc1.I
InChIInChI=1S/C21H32N4O2.HI/c1-4-22-21(24-16-20-25-17(2)18(3)27-20)23-13-8-9-14-26-15-12-19-10-6-5-7-11-19;/h5-7,10-11H,4,8-9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyJMCBYIVBAKTFPZ-UHFFFAOYSA-N
XLogP4.00
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.00
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-phenylmethoxybutyl)guanidine
CID 109431055
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-octoxypropyl)guanidine;hydroiodide
CID 109430016
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111593579
1-[2-(4-butoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432086
1-[3-[benzyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429317
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170254
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172196
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
CID 111227861
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015976
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
1-[3-(benzenesulfonyl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432043

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (CID 109430474) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCCCOCCc1ccccc1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The InChIKey is JMCBYIVBAKTFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-4-22-21(24-16-20-25-17(2)18(3)27-20)23-13-8-9-14-26-15-12-19-10-6-5-7-11-19;/h5-7,10-11H,4,8-9,12-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 4.00, 11 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-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109430474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).