2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine

C12H25N3O — CID 63009383

IUPAC2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine
SMILESCOCCCN(C)/C(N)=N/C1CCCCC1
InChIInChI=1S/C12H25N3O/c1-15(9-6-10-16-2)12(13)14-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3,(H2,13,14)
InChIKeyILOZXOXKQUDJJY-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.60
Rot. Bonds5

About 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine

2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine (PubChem CID 63009383) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine.

Molecular Properties

Compound Name2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine
PubChem CID63009383
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine
SMILESCOCCCN(C)/C(N)=N/C1CCCCC1
InChIInChI=1S/C12H25N3O/c1-15(9-6-10-16-2)12(13)14-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3,(H2,13,14)
InChIKeyILOZXOXKQUDJJY-UHFFFAOYSA-N
XLogP1.60
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine?
The IUPAC name of 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine (CID 63009383) is 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine.
What is the SMILES notation for 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine?
The canonical SMILES for 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine is COCCCN(C)/C(N)=N/C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine?
The InChIKey is ILOZXOXKQUDJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-15(9-6-10-16-2)12(13)14-11-7-4-3-5-8-11/h11H,3-10H2,1-2H3,(H2,13,14).
What are the key properties of 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine?
2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine has a molecular weight of 227.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(3-methoxypropyl)-1-methylguanidine is sourced from PubChem (CID 63009383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).