1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine

C22H29N3O4 — CID 111843436

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOCCOCc1cccc(CN/C(=N\C)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H29N3O4/c1-3-26-9-10-27-15-19-6-4-5-17(11-19)13-24-22(23-2)25-14-18-7-8-20-21(12-18)29-16-28-20/h4-8,11-12H,3,9-10,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyIFKRFVZOALMIQV-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.83
Rot. Bonds10

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111843436) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111843436
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOCCOCc1cccc(CN/C(=N\C)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H29N3O4/c1-3-26-9-10-27-15-19-6-4-5-17(11-19)13-24-22(23-2)25-14-18-7-8-20-21(12-18)29-16-28-20/h4-8,11-12H,3,9-10,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyIFKRFVZOALMIQV-UHFFFAOYSA-N
XLogP2.83
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111844240
1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176834
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110915556
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111379800
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406632
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229435
1-tert-butyl-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965334
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111846291

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine (CID 111843436) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine is CCOCCOCc1cccc(CN/C(=N\C)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is IFKRFVZOALMIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-26-9-10-27-15-19-6-4-5-17(11-19)13-24-22(23-2)25-14-18-7-8-20-21(12-18)29-16-28-20/h4-8,11-12H,3,9-10,13-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 399.49 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111843436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).