1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine

C14H25N3O — CID 122125725

IUPAC1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine
SMILESCC1(C/N=C(\N)NC2CCCC2)CC2CCC1O2
InChIInChI=1S/C14H25N3O/c1-14(8-11-6-7-12(14)18-11)9-16-13(15)17-10-4-2-3-5-10/h10-12H,2-9H2,1H3,(H3,15,16,17)
InChIKeyPAJOJGZBWPWJNG-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.79
Rot. Bonds3

About 1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine

1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine (PubChem CID 122125725) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine
PubChem CID122125725
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine
SMILESCC1(C/N=C(\N)NC2CCCC2)CC2CCC1O2
InChIInChI=1S/C14H25N3O/c1-14(8-11-6-7-12(14)18-11)9-16-13(15)17-10-4-2-3-5-10/h10-12H,2-9H2,1H3,(H3,15,16,17)
InChIKeyPAJOJGZBWPWJNG-UHFFFAOYSA-N
XLogP1.79
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine (CID 122125725) is 1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine is CC1(C/N=C(\N)NC2CCCC2)CC2CCC1O2.
What is the InChIKey of 1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine?
The InChIKey is PAJOJGZBWPWJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-14(8-11-6-7-12(14)18-11)9-16-13(15)17-10-4-2-3-5-10/h10-12H,2-9H2,1H3,(H3,15,16,17).
What are the key properties of 1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine?
1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine has a molecular weight of 251.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]guanidine is sourced from PubChem (CID 122125725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).