2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide

C21H29ClIN3O3 — CID 109467868

IUPAC2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCOc1ccc(Cl)cc1CC/N=C(\N)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H28ClN3O3.HI/c1-4-28-18-8-6-17(22)14-16(18)10-12-25-21(23)24-11-9-15-5-7-19(26-2)20(13-15)27-3;/h5-8,13-14H,4,9-12H2,1-3H3,(H3,23,24,25);1H
InChIKeyUSTVDYGUVMINEC-UHFFFAOYSA-N
MW533.84 g/mol
LogP4.06
Rot. Bonds10

About 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide

2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109467868) has the molecular formula C21H29ClIN3O3 and a molecular weight of 533.84 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID109467868
Molecular FormulaC21H29ClIN3O3
Molecular Weight533.84 g/mol
Exact Mass533.09
IUPAC Name2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCOc1ccc(Cl)cc1CC/N=C(\N)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H28ClN3O3.HI/c1-4-28-18-8-6-17(22)14-16(18)10-12-25-21(23)24-11-9-15-5-7-19(26-2)20(13-15)27-3;/h5-8,13-14H,4,9-12H2,1-3H3,(H3,23,24,25);1H
InChIKeyUSTVDYGUVMINEC-UHFFFAOYSA-N
XLogP4.06
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.84
LogP ≤ 54.06
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

1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 109467900
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111044372
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine
CID 109467901
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109467659
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109467911
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111026047
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 109467868) is 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is CCOc1ccc(Cl)cc1CC/N=C(\N)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is USTVDYGUVMINEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3.HI/c1-4-28-18-8-6-17(22)14-16(18)10-12-25-21(23)24-11-9-15-5-7-19(26-2)20(13-15)27-3;/h5-8,13-14H,4,9-12H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 533.84 g/mol, XLogP of 4.06, 10 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-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109467868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).