3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C20H32IN3O3 — CID 109392701

IUPAC3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C20H31N3O3.HI/c1-15-12-18(24-4)19(25-5)13-17(15)14-23(3)20(21-2)22-9-6-16-7-10-26-11-8-16;/h7,12-13H,6,8-11,14H2,1-5H3,(H,21,22);1H
InChIKeyGBTWAAPEABGZFX-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.37
Rot. Bonds7

About 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109392701) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID109392701
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC Name3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCOCC1)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C20H31N3O3.HI/c1-15-12-18(24-4)19(25-5)13-17(15)14-23(3)20(21-2)22-9-6-16-7-10-26-11-8-16;/h7,12-13H,6,8-11,14H2,1-5H3,(H,21,22);1H
InChIKeyGBTWAAPEABGZFX-UHFFFAOYSA-N
XLogP3.37
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109392699
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392693
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109392035
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109393047
1-[(4-bromophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392092
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392571
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109392747
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109393251
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392177
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392178
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 109391496
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-1,2-dimethylguanidine
CID 111503505

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 109392701) is 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCC1=CCOCC1)N(C)Cc1cc(OC)c(OC)cc1C.I.
What is the InChIKey of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is GBTWAAPEABGZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-15-12-18(24-4)19(25-5)13-17(15)14-23(3)20(21-2)22-9-6-16-7-10-26-11-8-16;/h7,12-13H,6,8-11,14H2,1-5H3,(H,21,22);1H.
What are the key properties of 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109392701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).