1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine

C12H25N3O2 — CID 122097402

IUPAC1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine
SMILESCOC1COCCC1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-12(2,3)15-11(13)14-7-9-5-6-17-8-10(9)16-4/h9-10H,5-8H2,1-4H3,(H3,13,14,15)
InChIKeyPCZGQMDMWOGZRD-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.74
Rot. Bonds3

About 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine

1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine (PubChem CID 122097402) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine
PubChem CID122097402
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine
SMILESCOC1COCCC1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-12(2,3)15-11(13)14-7-9-5-6-17-8-10(9)16-4/h9-10H,5-8H2,1-4H3,(H3,13,14,15)
InChIKeyPCZGQMDMWOGZRD-UHFFFAOYSA-N
XLogP0.74
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine (CID 122097402) is 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine is COC1COCCC1C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine?
The InChIKey is PCZGQMDMWOGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-12(2,3)15-11(13)14-7-9-5-6-17-8-10(9)16-4/h9-10H,5-8H2,1-4H3,(H3,13,14,15).
What are the key properties of 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine?
1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine has a molecular weight of 243.35 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine is sourced from PubChem (CID 122097402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).