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

C17H32N4O2 — CID 111595502

IUPAC1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C17H32N4O2/c1-6-7-10-22-11-8-9-19-16(18-5)21-13-15-20-12-14(23-15)17(2,3)4/h12H,6-11,13H2,1-5H3,(H2,18,19,21)
InChIKeyCZHHNUQFNUDHCL-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.84
Rot. Bonds9

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

1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111595502) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID111595502
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C17H32N4O2/c1-6-7-10-22-11-8-9-19-16(18-5)21-13-15-20-12-14(23-15)17(2,3)4/h12H,6-11,13H2,1-5H3,(H2,18,19,21)
InChIKeyCZHHNUQFNUDHCL-UHFFFAOYSA-N
XLogP2.84
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.84
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'}

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Related Compounds

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-[(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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111593296
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111595241
1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111594096
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111594504
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111594073
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 111595502) is 1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is CZHHNUQFNUDHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-6-7-10-22-11-8-9-19-16(18-5)21-13-15-20-12-14(23-15)17(2,3)4/h12H,6-11,13H2,1-5H3,(H2,18,19,21).
What are the key properties of 1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 324.47 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111595502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).