3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine

C16H25N3O2 — CID 119161383

IUPAC3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
SMILESC/N=C(/NC1C2CCOC2C1(C)C)N(C)Cc1ccco1
InChIInChI=1S/C16H25N3O2/c1-16(2)13(12-7-9-21-14(12)16)18-15(17-3)19(4)10-11-6-5-8-20-11/h5-6,8,12-14H,7,9-10H2,1-4H3,(H,17,18)
InChIKeyUYXLOTCNOOMIMH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.10
Rot. Bonds3

About 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine

3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine (PubChem CID 119161383) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
PubChem CID119161383
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
SMILESC/N=C(/NC1C2CCOC2C1(C)C)N(C)Cc1ccco1
InChIInChI=1S/C16H25N3O2/c1-16(2)13(12-7-9-21-14(12)16)18-15(17-3)19(4)10-11-6-5-8-20-11/h5-6,8,12-14H,7,9-10H2,1-4H3,(H,17,18)
InChIKeyUYXLOTCNOOMIMH-UHFFFAOYSA-N
XLogP2.10
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499572
N-[1-(furan-2-yl)propan-2-yl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863690
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide
CID 119161585
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 100893850
1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine
CID 109402972
3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119160127
2-amino-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)benzamide
CID 119945623
3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride
CID 120611037
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
1-[(4-chlorophenyl)methyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111755951
1-(2-benzylcyclopropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119161789

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine?
The IUPAC name of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine (CID 119161383) is 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine.
What is the SMILES notation for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine?
The canonical SMILES for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine is C/N=C(/NC1C2CCOC2C1(C)C)N(C)Cc1ccco1.
What is the InChIKey of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine?
The InChIKey is UYXLOTCNOOMIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2)13(12-7-9-21-14(12)16)18-15(17-3)19(4)10-11-6-5-8-20-11/h5-6,8,12-14H,7,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine?
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine has a molecular weight of 291.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine is sourced from PubChem (CID 119161383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).