1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C19H24IN3O4 — CID 111251506

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)OCO2)NCc1cccc(OC)c1.I
InChIInChI=1S/C19H23N3O4.HI/c1-20-19(22-12-14-4-3-5-15(10-14)23-2)21-8-9-24-16-6-7-17-18(11-16)26-13-25-17;/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyWUUJGIPNPZECRY-UHFFFAOYSA-N
MW485.32 g/mol
LogP2.79
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111251506) has the molecular formula C19H24IN3O4 and a molecular weight of 485.32 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111251506
Molecular FormulaC19H24IN3O4
Molecular Weight485.32 g/mol
Exact Mass485.08
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)OCO2)NCc1cccc(OC)c1.I
InChIInChI=1S/C19H23N3O4.HI/c1-20-19(22-12-14-4-3-5-15(10-14)23-2)21-8-9-24-16-6-7-17-18(11-16)26-13-25-17;/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyWUUJGIPNPZECRY-UHFFFAOYSA-N
XLogP2.79
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176467
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377493
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249538
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340358
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111176422
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474078
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964614
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine
CID 111846093

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111251506) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOc1ccc2c(c1)OCO2)NCc1cccc(OC)c1.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WUUJGIPNPZECRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4.HI/c1-20-19(22-12-14-4-3-5-15(10-14)23-2)21-8-9-24-16-6-7-17-18(11-16)26-13-25-17;/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 485.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111251506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).