1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine

C13H27N3O2 — CID 106257190

IUPAC1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine
SMILESCOCCC(C)(O)C/N=C(\N)NC1CCCCC1
InChIInChI=1S/C13H27N3O2/c1-13(17,8-9-18-2)10-15-12(14)16-11-6-4-3-5-7-11/h11,17H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyXPRDEOSJQUPCAR-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.01
Rot. Bonds6

About 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine

1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine (PubChem CID 106257190) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine
PubChem CID106257190
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine
SMILESCOCCC(C)(O)C/N=C(\N)NC1CCCCC1
InChIInChI=1S/C13H27N3O2/c1-13(17,8-9-18-2)10-15-12(14)16-11-6-4-3-5-7-11/h11,17H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyXPRDEOSJQUPCAR-UHFFFAOYSA-N
XLogP1.01
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.01
H-Bond Donors ≤ 53
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 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine?
The IUPAC name of 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine (CID 106257190) is 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine is COCCC(C)(O)C/N=C(\N)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine?
The InChIKey is XPRDEOSJQUPCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-13(17,8-9-18-2)10-15-12(14)16-11-6-4-3-5-7-11/h11,17H,3-10H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine?
1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine has a molecular weight of 257.38 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-hydroxy-4-methoxy-2-methylbutyl)guanidine is sourced from PubChem (CID 106257190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).