1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide

C19H24IN3O3 — CID 111366806

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(C)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C19H23N3O3.HI/c1-14-4-3-5-16(10-14)23-9-8-21-19(20-2)22-12-15-6-7-17-18(11-15)25-13-24-17;/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyUKUQAPHEBOPWFM-UHFFFAOYSA-N
MW469.32 g/mol
LogP3.09
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111366806) has the molecular formula C19H24IN3O3 and a molecular weight of 469.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111366806
Molecular FormulaC19H24IN3O3
Molecular Weight469.32 g/mol
Exact Mass469.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(C)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C19H23N3O3.HI/c1-14-4-3-5-16(10-14)23-9-8-21-19(20-2)22-12-15-6-7-17-18(11-15)25-13-24-17;/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyUKUQAPHEBOPWFM-UHFFFAOYSA-N
XLogP3.09
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251506
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176467
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine
CID 111846093
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277557
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 111563444
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460428
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111366806) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOc1cccc(C)c1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is UKUQAPHEBOPWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.HI/c1-14-4-3-5-16(10-14)23-9-8-21-19(20-2)22-12-15-6-7-17-18(11-15)25-13-24-17;/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 469.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111366806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).