2-butyl-1-cyano-3-cyclohexylguanidine

C12H22N4 — CID 10609085

IUPAC2-butyl-1-cyano-3-cyclohexylguanidine
SMILESCCCC/N=C(\NC#N)NC1CCCCC1
InChIInChI=1S/C12H22N4/c1-2-3-9-14-12(15-10-13)16-11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H2,14,15,16)
InChIKeyGXYNYCDXDFCWSQ-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.14
Rot. Bonds4

About 2-butyl-1-cyano-3-cyclohexylguanidine

2-butyl-1-cyano-3-cyclohexylguanidine (PubChem CID 10609085) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 2-butyl-1-cyano-3-cyclohexylguanidine.

Molecular Properties

Compound Name2-butyl-1-cyano-3-cyclohexylguanidine
PubChem CID10609085
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name2-butyl-1-cyano-3-cyclohexylguanidine
SMILESCCCC/N=C(\NC#N)NC1CCCCC1
InChIInChI=1S/C12H22N4/c1-2-3-9-14-12(15-10-13)16-11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H2,14,15,16)
InChIKeyGXYNYCDXDFCWSQ-UHFFFAOYSA-N
XLogP2.14
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-butyl-1-cyano-3-cyclohexylguanidine?
The IUPAC name of 2-butyl-1-cyano-3-cyclohexylguanidine (CID 10609085) is 2-butyl-1-cyano-3-cyclohexylguanidine.
What is the SMILES notation for 2-butyl-1-cyano-3-cyclohexylguanidine?
The canonical SMILES for 2-butyl-1-cyano-3-cyclohexylguanidine is CCCC/N=C(\NC#N)NC1CCCCC1.
What is the InChIKey of 2-butyl-1-cyano-3-cyclohexylguanidine?
The InChIKey is GXYNYCDXDFCWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-2-3-9-14-12(15-10-13)16-11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H2,14,15,16).
What are the key properties of 2-butyl-1-cyano-3-cyclohexylguanidine?
2-butyl-1-cyano-3-cyclohexylguanidine has a molecular weight of 222.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-cyano-3-cyclohexylguanidine is sourced from PubChem (CID 10609085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).