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

C16H23N3O2 — CID 111815698

IUPAC2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/C2C3CCOC3C2(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-16(2)13(12-7-8-21-14(12)16)19-15(17)18-10-5-4-6-11(9-10)20-3/h4-6,9,12-14H,7-8H2,1-3H3,(H3,17,18,19)
InChIKeyAVISMHTXODSLPL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.24
Rot. Bonds3

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

2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine (PubChem CID 111815698) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine
PubChem CID111815698
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/C2C3CCOC3C2(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-16(2)13(12-7-8-21-14(12)16)19-15(17)18-10-5-4-6-11(9-10)20-3/h4-6,9,12-14H,7-8H2,1-3H3,(H3,17,18,19)
InChIKeyAVISMHTXODSLPL-UHFFFAOYSA-N
XLogP2.24
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111815669
1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148269
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine;hydroiodide
CID 119148266
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
methyl N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]phenyl]carbamate
CID 64865467
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378029
4-amino-N-(3-methoxyphenyl)oxane-4-carboxamide
CID 115293571
(2R)-N-(3-methoxyphenyl)oxolane-2-carboxamide
CID 898392
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378026
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394358

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine (CID 111815698) is 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine is COc1cccc(N/C(N)=N/C2C3CCOC3C2(C)C)c1.
What is the InChIKey of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine?
The InChIKey is AVISMHTXODSLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2)13(12-7-8-21-14(12)16)19-15(17)18-10-5-4-6-11(9-10)20-3/h4-6,9,12-14H,7-8H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine?
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine has a molecular weight of 289.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111815698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).