1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine

C15H27N3O3 — CID 122098822

IUPAC1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
SMILESC=C(C)CN/C(N)=N/CC(C)(C)C1COCC12OCCO2
InChIInChI=1S/C15H27N3O3/c1-11(2)7-17-13(16)18-9-14(3,4)12-8-19-10-15(12)20-5-6-21-15/h12H,1,5-10H2,2-4H3,(H3,16,17,18)
InChIKeyHUSAXBFOAQIOML-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.88
Rot. Bonds5

About 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine

1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine (PubChem CID 122098822) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
PubChem CID122098822
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
SMILESC=C(C)CN/C(N)=N/CC(C)(C)C1COCC12OCCO2
InChIInChI=1S/C15H27N3O3/c1-11(2)7-17-13(16)18-9-14(3,4)12-8-19-10-15(12)20-5-6-21-15/h12H,1,5-10H2,2-4H3,(H3,16,17,18)
InChIKeyHUSAXBFOAQIOML-UHFFFAOYSA-N
XLogP0.88
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine (CID 122098822) is 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine is C=C(C)CN/C(N)=N/CC(C)(C)C1COCC12OCCO2.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine?
The InChIKey is HUSAXBFOAQIOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-11(2)7-17-13(16)18-9-14(3,4)12-8-19-10-15(12)20-5-6-21-15/h12H,1,5-10H2,2-4H3,(H3,16,17,18).
What are the key properties of 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine?
1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine has a molecular weight of 297.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine is sourced from PubChem (CID 122098822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).