1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine

C17H33N5O2 — CID 111594504

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C17H33N5O2/c1-17(2,3)14-12-20-15(24-14)13-21-16(18-4)19-8-7-9-22(5)10-11-23-6/h12H,7-11,13H2,1-6H3,(H2,18,19,21)
InChIKeyOIPVDEZXHVEXSD-UHFFFAOYSA-N
MW339.48 g/mol
LogP1.61
Rot. Bonds9

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine (PubChem CID 111594504) has the molecular formula C17H33N5O2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
PubChem CID111594504
Molecular FormulaC17H33N5O2
Molecular Weight339.48 g/mol
Exact Mass339.26
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C17H33N5O2/c1-17(2,3)14-12-20-15(24-14)13-21-16(18-4)19-8-7-9-22(5)10-11-23-6/h12H,7-11,13H2,1-6H3,(H2,18,19,21)
InChIKeyOIPVDEZXHVEXSD-UHFFFAOYSA-N
XLogP1.61
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111594005
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111592647
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111595749
1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595502
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111594871
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111594870
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524234
tert-butyl N-[2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111595104
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111593296
ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111594073

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine (CID 111594504) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine is C/N=C(\NCCCN(C)CCOC)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
The InChIKey is OIPVDEZXHVEXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2/c1-17(2,3)14-12-20-15(24-14)13-21-16(18-4)19-8-7-9-22(5)10-11-23-6/h12H,7-11,13H2,1-6H3,(H2,18,19,21).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine has a molecular weight of 339.48 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine is sourced from PubChem (CID 111594504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).