2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine

C11H23N3O2 — CID 104704489

IUPAC2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine
SMILESCOC1(C/N=C(\N)NCC(C)C)CCOC1
InChIInChI=1S/C11H23N3O2/c1-9(2)6-13-10(12)14-7-11(15-3)4-5-16-8-11/h9H,4-8H2,1-3H3,(H3,12,13,14)
InChIKeyIKFWPILFXFDVCH-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.35
Rot. Bonds5

About 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine

2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine (PubChem CID 104704489) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine
PubChem CID104704489
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine
SMILESCOC1(C/N=C(\N)NCC(C)C)CCOC1
InChIInChI=1S/C11H23N3O2/c1-9(2)6-13-10(12)14-7-11(15-3)4-5-16-8-11/h9H,4-8H2,1-3H3,(H3,12,13,14)
InChIKeyIKFWPILFXFDVCH-UHFFFAOYSA-N
XLogP0.35
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.35
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 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine (CID 104704489) is 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine is COC1(C/N=C(\N)NCC(C)C)CCOC1.
What is the InChIKey of 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is IKFWPILFXFDVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-9(2)6-13-10(12)14-7-11(15-3)4-5-16-8-11/h9H,4-8H2,1-3H3,(H3,12,13,14).
What are the key properties of 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine?
2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 229.32 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 104704489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).