1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine

C14H27N3 — CID 111178396

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCC(C)C
InChIInChI=1S/C14H27N3/c1-12(2)11-17-14(15-3)16-10-9-13-7-5-4-6-8-13/h7,12H,4-6,8-11H2,1-3H3,(H2,15,16,17)
InChIKeyZQEMMUSLHPFYSL-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.70
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine (PubChem CID 111178396) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
PubChem CID111178396
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCC(C)C
InChIInChI=1S/C14H27N3/c1-12(2)11-17-14(15-3)16-10-9-13-7-5-4-6-8-13/h7,12H,4-6,8-11H2,1-3H3,(H2,15,16,17)
InChIKeyZQEMMUSLHPFYSL-UHFFFAOYSA-N
XLogP2.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111209379
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111836159
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111209741
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119130799
1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111208462
1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111828765
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
1-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 62359713
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine (CID 111178396) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine is C/N=C(/NCCC1=CCCCC1)NCC(C)C.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
The InChIKey is ZQEMMUSLHPFYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-12(2)11-17-14(15-3)16-10-9-13-7-5-4-6-8-13/h7,12H,4-6,8-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine has a molecular weight of 237.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111178396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).