1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide

C22H36IN3O3 — CID 119161585

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1C2CCCOC2C1(C)C)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C22H35N3O3.HI/c1-14-11-17(26-6)18(27-7)12-15(14)13-25(5)21(23-4)24-19-16-9-8-10-28-20(16)22(19,2)3;/h11-12,16,19-20H,8-10,13H2,1-7H3,(H,23,24);1H
InChIKeyVLSWMYXWGSFMAY-UHFFFAOYSA-N
MW517.45 g/mol
LogP3.84
Rot. Bonds5

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 119161585) has the molecular formula C22H36IN3O3 and a molecular weight of 517.45 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide
PubChem CID119161585
Molecular FormulaC22H36IN3O3
Molecular Weight517.45 g/mol
Exact Mass517.18
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1C2CCCOC2C1(C)C)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C22H35N3O3.HI/c1-14-11-17(26-6)18(27-7)12-15(14)13-25(5)21(23-4)24-19-16-9-8-10-28-20(16)22(19,2)3;/h11-12,16,19-20H,8-10,13H2,1-7H3,(H,23,24);1H
InChIKeyVLSWMYXWGSFMAY-UHFFFAOYSA-N
XLogP3.84
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
CID 119161383
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9054038
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111655406
N-(3-methoxy-2,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863811
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109392701
N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863124
N-(4-bromo-2-methoxy-6-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863051
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111281675
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499572
1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119161051
3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine
CID 111368033
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 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) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide is C/N=C(/NC1C2CCCOC2C1(C)C)N(C)Cc1cc(OC)c(OC)cc1C.I.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is VLSWMYXWGSFMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3.HI/c1-14-11-17(26-6)18(27-7)12-15(14)13-25(5)21(23-4)24-19-16-9-8-10-28-20(16)22(19,2)3;/h11-12,16,19-20H,8-10,13H2,1-7H3,(H,23,24);1H.
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 517.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).