2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine

C13H27N3O — CID 58091638

IUPAC2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine
SMILESCC(C)CC(CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C13H27N3O/c1-9(2)8-11(12(17)10(3)4)6-5-7-16-13(14)15/h9-11H,5-8H2,1-4H3,(H4,14,15,16)
InChIKeyIPIVNLSBWNYBNN-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.93
Rot. Bonds8

About 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine

2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine (PubChem CID 58091638) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine.

Molecular Properties

Compound Name2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine
PubChem CID58091638
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine
SMILESCC(C)CC(CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C13H27N3O/c1-9(2)8-11(12(17)10(3)4)6-5-7-16-13(14)15/h9-11H,5-8H2,1-4H3,(H4,14,15,16)
InChIKeyIPIVNLSBWNYBNN-UHFFFAOYSA-N
XLogP1.93
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine?
The IUPAC name of 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine (CID 58091638) is 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine.
What is the SMILES notation for 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine?
The canonical SMILES for 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine is CC(C)CC(CCCN=C(N)N)C(=O)C(C)C.
What is the InChIKey of 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine?
The InChIKey is IPIVNLSBWNYBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-9(2)8-11(12(17)10(3)4)6-5-7-16-13(14)15/h9-11H,5-8H2,1-4H3,(H4,14,15,16).
What are the key properties of 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine?
2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine is sourced from PubChem (CID 58091638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).