1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine

C18H35N3O2 — CID 111756330

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NC1C2CCOC2C1(C)C
InChIInChI=1S/C18H35N3O2/c1-6-19-17(20-9-7-10-22-12-13(2)3)21-15-14-8-11-23-16(14)18(15,4)5/h13-16H,6-12H2,1-5H3,(H2,19,20,21)
InChIKeyQNIJGRLRUWASQH-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.42
Rot. Bonds8

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111756330) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111756330
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NC1C2CCOC2C1(C)C
InChIInChI=1S/C18H35N3O2/c1-6-19-17(20-9-7-10-22-12-13(2)3)21-15-14-8-11-23-16(14)18(15,4)5/h13-16H,6-12H2,1-5H3,(H2,19,20,21)
InChIKeyQNIJGRLRUWASQH-UHFFFAOYSA-N
XLogP2.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]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

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111756342
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111755861
2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119160533
2-(3-butoxypropyl)-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391861
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111756115
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396683
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392952
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493990
1-ethyl-2-(3-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391258
2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 111756038
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393459
2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119162862

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine (CID 111756330) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\CCCOCC(C)C)NC1C2CCOC2C1(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is QNIJGRLRUWASQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-6-19-17(20-9-7-10-22-12-13(2)3)21-15-14-8-11-23-16(14)18(15,4)5/h13-16H,6-12H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 325.50 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111756330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).