2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C18H21ClIN3O3 — CID 111038183

IUPAC2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)cc1.I
InChIInChI=1S/C18H20ClN3O3.HI/c1-23-14-4-2-13(3-5-14)22-18(20)21-7-6-12-10-15(19)17-16(11-12)24-8-9-25-17;/h2-5,10-11H,6-9H2,1H3,(H3,20,21,22);1H
InChIKeyIVBBGQFOXHXWQE-UHFFFAOYSA-N
MW489.74 g/mol
LogP3.71
Rot. Bonds5

About 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111038183) has the molecular formula C18H21ClIN3O3 and a molecular weight of 489.74 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111038183
Molecular FormulaC18H21ClIN3O3
Molecular Weight489.74 g/mol
Exact Mass489.03
IUPAC Name2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)cc1.I
InChIInChI=1S/C18H20ClN3O3.HI/c1-23-14-4-2-13(3-5-14)22-18(20)21-7-6-12-10-15(19)17-16(11-12)24-8-9-25-17;/h2-5,10-11H,6-9H2,1H3,(H3,20,21,22);1H
InChIKeyIVBBGQFOXHXWQE-UHFFFAOYSA-N
XLogP3.71
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.74
LogP ≤ 53.71
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-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111038214
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111089118
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597957
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038215
1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111086530
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111811276
ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111038216
1-(4-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072148
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111811277

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111038183) is 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)cc1.I.
What is the InChIKey of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is IVBBGQFOXHXWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3.HI/c1-23-14-4-2-13(3-5-14)22-18(20)21-7-6-12-10-15(19)17-16(11-12)24-8-9-25-17;/h2-5,10-11H,6-9H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 489.74 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111038183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).