3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C21H28IN3O3 — CID 111274392

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCCO2)N(C)CCOc1ccccc1.I
InChIInChI=1S/C21H27N3O3.HI/c1-22-21(24(2)12-13-25-18-6-4-3-5-7-18)23-11-10-17-8-9-19-20(16-17)27-15-14-26-19;/h3-9,16H,10-15H2,1-2H3,(H,22,23);1H
InChIKeyYMHUYZNVHBUQDM-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.20
Rot. Bonds7

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274392) has the molecular formula C21H28IN3O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111274392
Molecular FormulaC21H28IN3O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCCO2)N(C)CCOc1ccccc1.I
InChIInChI=1S/C21H27N3O3.HI/c1-22-21(24(2)12-13-25-18-6-4-3-5-7-18)23-11-10-17-8-9-19-20(16-17)27-15-14-26-19;/h3-9,16H,10-15H2,1-2H3,(H,22,23);1H
InChIKeyYMHUYZNVHBUQDM-UHFFFAOYSA-N
XLogP3.20
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.20
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274227
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158988
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307897
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288688
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274446
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111513951
1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274098
N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111273954
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide
CID 110314174
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274392) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCCO2)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is YMHUYZNVHBUQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.HI/c1-22-21(24(2)12-13-25-18-6-4-3-5-7-18)23-11-10-17-8-9-19-20(16-17)27-15-14-26-19;/h3-9,16H,10-15H2,1-2H3,(H,22,23);1H.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).