2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C18H22IN3O3 — CID 119117096

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ccc3c(c2)OCO3)cc1.I
InChIInChI=1S/C18H21N3O3.HI/c1-12(2)24-15-6-4-14(5-7-15)21-18(19)20-10-13-3-8-16-17(9-13)23-11-22-16;/h3-9,12H,10-11H2,1-2H3,(H3,19,20,21);1H
InChIKeyGIKXEPLCZLNCFX-UHFFFAOYSA-N
MW455.30 g/mol
LogP3.75
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 119117096) has the molecular formula C18H22IN3O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID119117096
Molecular FormulaC18H22IN3O3
Molecular Weight455.30 g/mol
Exact Mass455.07
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ccc3c(c2)OCO3)cc1.I
InChIInChI=1S/C18H21N3O3.HI/c1-12(2)24-15-6-4-14(5-7-15)21-18(19)20-10-13-3-8-16-17(9-13)23-11-22-16;/h3-9,12H,10-11H2,1-2H3,(H3,19,20,21);1H
InChIKeyGIKXEPLCZLNCFX-UHFFFAOYSA-N
XLogP3.75
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 53.75
H-Bond Donors ≤ 52
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

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872259
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111805064
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111022472
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111811276
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111866639
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 119117096) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/Cc2ccc3c(c2)OCO3)cc1.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is GIKXEPLCZLNCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.HI/c1-12(2)24-15-6-4-14(5-7-15)21-18(19)20-10-13-3-8-16-17(9-13)23-11-22-16;/h3-9,12H,10-11H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 455.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 119117096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).