1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine

C13H25N3O — CID 109381420

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N\C)N(C)CC1CCOC1
InChIInChI=1S/C13H25N3O/c1-4-5-6-8-15-13(14-2)16(3)10-12-7-9-17-11-12/h4-5,12H,6-11H2,1-3H3,(H,14,15)/b5-4+
InChIKeyZIRJBYCESZVPBX-SNAWJCMRSA-N
MW239.36 g/mol
LogP1.50
Rot. Bonds5

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine (PubChem CID 109381420) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine
PubChem CID109381420
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N\C)N(C)CC1CCOC1
InChIInChI=1S/C13H25N3O/c1-4-5-6-8-15-13(14-2)16(3)10-12-7-9-17-11-12/h4-5,12H,6-11H2,1-3H3,(H,14,15)/b5-4+
InChIKeyZIRJBYCESZVPBX-SNAWJCMRSA-N
XLogP1.50
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine (CID 109381420) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine is C/C=C/CCN/C(=N\C)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine?
The InChIKey is ZIRJBYCESZVPBX-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-5-6-8-15-13(14-2)16(3)10-12-7-9-17-11-12/h4-5,12H,6-11H2,1-3H3,(H,14,15)/b5-4+.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine has a molecular weight of 239.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine is sourced from PubChem (CID 109381420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).