1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide

C22H30IN3O5 — CID 111213404

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H29N3O5.HI/c1-4-23-22(24-10-9-16-5-7-18(26-2)20(13-16)27-3)25-11-12-28-17-6-8-19-21(14-17)30-15-29-19;/h5-8,13-14H,4,9-12,15H2,1-3H3,(H2,23,24,25);1H
InChIKeyMOISGAWINYXNGG-UHFFFAOYSA-N
MW543.40 g/mol
LogP3.23
Rot. Bonds10

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111213404) has the molecular formula C22H30IN3O5 and a molecular weight of 543.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111213404
Molecular FormulaC22H30IN3O5
Molecular Weight543.40 g/mol
Exact Mass543.12
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H29N3O5.HI/c1-4-23-22(24-10-9-16-5-7-18(26-2)20(13-16)27-3)25-11-12-28-17-6-8-19-21(14-17)30-15-29-19;/h5-8,13-14H,4,9-12,15H2,1-3H3,(H2,23,24,25);1H
InChIKeyMOISGAWINYXNGG-UHFFFAOYSA-N
XLogP3.23
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005630
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
CID 111151244
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191649
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111836192
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944767
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine
CID 111379462
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111379982
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377493
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111213404) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1)NCCOc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MOISGAWINYXNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5.HI/c1-4-23-22(24-10-9-16-5-7-18(26-2)20(13-16)27-3)25-11-12-28-17-6-8-19-21(14-17)30-15-29-19;/h5-8,13-14H,4,9-12,15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 543.40 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111213404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).