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

C20H31N5O2 — CID 111594096

IUPAC1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C20H31N5O2/c1-6-7-11-26-18-15(9-8-10-22-18)12-24-19(21-5)25-14-17-23-13-16(27-17)20(2,3)4/h8-10,13H,6-7,11-12,14H2,1-5H3,(H2,21,24,25)
InChIKeyUQYOGWQLJMDFAT-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.41
Rot. Bonds8

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

1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111594096) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID111594096
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESCCCCOc1ncccc1CN/C(=N/C)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C20H31N5O2/c1-6-7-11-26-18-15(9-8-10-22-18)12-24-19(21-5)25-14-17-23-13-16(27-17)20(2,3)4/h8-10,13H,6-7,11-12,14H2,1-5H3,(H2,21,24,25)
InChIKeyUQYOGWQLJMDFAT-UHFFFAOYSA-N
XLogP3.41
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.41
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-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111595009
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111595209
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595502
1-[(2-butoxy-3-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895141
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109430278
tert-butyl N-[3-[[N-[(2-butoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886374
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627774
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111594308
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957670

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 111594096) is 1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is CCCCOc1ncccc1CN/C(=N/C)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is UQYOGWQLJMDFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-6-7-11-26-18-15(9-8-10-22-18)12-24-19(21-5)25-14-17-23-13-16(27-17)20(2,3)4/h8-10,13H,6-7,11-12,14H2,1-5H3,(H2,21,24,25).
What are the key properties of 1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 373.50 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111594096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).