2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide

C18H21BrIN3O2 — CID 119120678

IUPAC2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(Br)c2c(c1)OCCO2)NCCc1ccccc1
InChIInChI=1S/C18H20BrN3O2.HI/c19-15-10-14(11-16-17(15)24-9-8-23-16)12-22-18(20)21-7-6-13-4-2-1-3-5-13;/h1-5,10-11H,6-9,12H2,(H3,20,21,22);1H
InChIKeyPYUDWYUJEMJIOH-UHFFFAOYSA-N
MW518.19 g/mol
LogP3.49
Rot. Bonds5

About 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 119120678) has the molecular formula C18H21BrIN3O2 and a molecular weight of 518.19 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID119120678
Molecular FormulaC18H21BrIN3O2
Molecular Weight518.19 g/mol
Exact Mass516.99
IUPAC Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(Br)c2c(c1)OCCO2)NCCc1ccccc1
InChIInChI=1S/C18H20BrN3O2.HI/c19-15-10-14(11-16-17(15)24-9-8-23-16)12-22-18(20)21-7-6-13-4-2-1-3-5-13;/h1-5,10-11H,6-9,12H2,(H3,20,21,22);1H
InChIKeyPYUDWYUJEMJIOH-UHFFFAOYSA-N
XLogP3.49
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.19
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110926869
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111059321
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599589
1-butyl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]guanidine
CID 111059297
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
CID 44560999
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111054009
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111038496
2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033221
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 119129837

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 119120678) is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1cc(Br)c2c(c1)OCCO2)NCCc1ccccc1.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is PYUDWYUJEMJIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2.HI/c19-15-10-14(11-16-17(15)24-9-8-23-16)12-22-18(20)21-7-6-13-4-2-1-3-5-13;/h1-5,10-11H,6-9,12H2,(H3,20,21,22);1H.
What are the key properties of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 518.19 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119120678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).