3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C16H29N3O — CID 109383952

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCC1=CCCCC1)N(C)CC1CCOC1
InChIInChI=1S/C16H29N3O/c1-17-16(19(2)12-15-9-11-20-13-15)18-10-8-14-6-4-3-5-7-14/h6,15H,3-5,7-13H2,1-2H3,(H,17,18)
InChIKeyMBQUAZMMQYSXFF-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.42
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109383952) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109383952
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCC1=CCCCC1)N(C)CC1CCOC1
InChIInChI=1S/C16H29N3O/c1-17-16(19(2)12-15-9-11-20-13-15)18-10-8-14-6-4-3-5-7-14/h6,15H,3-5,7-13H2,1-2H3,(H,17,18)
InChIKeyMBQUAZMMQYSXFF-UHFFFAOYSA-N
XLogP2.42
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645219
1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385947
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-(5-cyclohexyloxypentyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385875
3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386450
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 109382232

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109383952) is 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCCC1=CCCCC1)N(C)CC1CCOC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is MBQUAZMMQYSXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-17-16(19(2)12-15-9-11-20-13-15)18-10-8-14-6-4-3-5-7-14/h6,15H,3-5,7-13H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 279.43 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109383952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).