1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine

C15H27N3 — CID 119130796

IUPAC1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCC1CCC1
InChIInChI=1S/C15H27N3/c1-16-15(18-12-14-8-5-9-14)17-11-10-13-6-3-2-4-7-13/h6,14H,2-5,7-12H2,1H3,(H2,16,17,18)
InChIKeyDLECRLJUHLLKHH-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.84
Rot. Bonds5

About 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine

1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (PubChem CID 119130796) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
PubChem CID119130796
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCC1CCC1
InChIInChI=1S/C15H27N3/c1-16-15(18-12-14-8-5-9-14)17-11-10-13-6-3-2-4-7-13/h6,14H,2-5,7-12H2,1H3,(H2,16,17,18)
InChIKeyDLECRLJUHLLKHH-UHFFFAOYSA-N
XLogP2.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.84
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-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111762965
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111208237
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136999
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119146061
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111209646
1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111828765
N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111209182
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645219
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111208604
1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111208462

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine (CID 119130796) is 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine is C/N=C(/NCCC1=CCCCC1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
The InChIKey is DLECRLJUHLLKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-16-15(18-12-14-8-5-9-14)17-11-10-13-6-3-2-4-7-13/h6,14H,2-5,7-12H2,1H3,(H2,16,17,18).
What are the key properties of 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine?
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine has a molecular weight of 249.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 119130796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).