2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide

C21H33FIN5O — CID 111595381

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCN(C)c1ccccc1F.I
InChIInChI=1S/C21H32FN5O.HI/c1-6-23-20(26-15-19-25-14-18(28-19)21(2,3)4)24-12-9-13-27(5)17-11-8-7-10-16(17)22;/h7-8,10-11,14H,6,9,12-13,15H2,1-5H3,(H2,23,24,26);1H
InChIKeyXCPLMCJHFZQYPI-UHFFFAOYSA-N
MW517.43 g/mol
LogP4.31
Rot. Bonds8

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 111595381) has the molecular formula C21H33FIN5O and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
PubChem CID111595381
Molecular FormulaC21H33FIN5O
Molecular Weight517.43 g/mol
Exact Mass517.17
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCN(C)c1ccccc1F.I
InChIInChI=1S/C21H32FN5O.HI/c1-6-23-20(26-15-19-25-14-18(28-19)21(2,3)4)24-12-9-13-27(5)17-11-8-7-10-16(17)22;/h7-8,10-11,14H,6,9,12-13,15H2,1-5H3,(H2,23,24,26);1H
InChIKeyXCPLMCJHFZQYPI-UHFFFAOYSA-N
XLogP4.31
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.31
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111593196
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,6-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593505
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955039
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952034
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111991366
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111593579
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111594321
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952035
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111991367

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide (CID 111595381) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCN(C)c1ccccc1F.I.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
The InChIKey is XCPLMCJHFZQYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN5O.HI/c1-6-23-20(26-15-19-25-14-18(28-19)21(2,3)4)24-12-9-13-27(5)17-11-8-7-10-16(17)22;/h7-8,10-11,14H,6,9,12-13,15H2,1-5H3,(H2,23,24,26);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 517.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111595381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).