2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine

C20H25N3O3 — CID 111844417

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccccc1OCC
InChIInChI=1S/C20H25N3O3/c1-3-21-20(23-13-16-7-5-6-8-17(16)24-4-2)22-12-15-9-10-18-19(11-15)26-14-25-18/h5-11H,3-4,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyFRRBGNHRDRHZTR-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.07
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111844417) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111844417
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccccc1OCC
InChIInChI=1S/C20H25N3O3/c1-3-21-20(23-13-16-7-5-6-8-17(16)24-4-2)22-12-15-9-10-18-19(11-15)26-14-25-18/h5-11H,3-4,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyFRRBGNHRDRHZTR-UHFFFAOYSA-N
XLogP3.07
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.07
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'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111846256
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111844144
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845156
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881893
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374882
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216899
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111845033
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide
CID 111846347
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 111845285

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine (CID 111844417) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccccc1OCC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is FRRBGNHRDRHZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-21-20(23-13-16-7-5-6-8-17(16)24-4-2)22-12-15-9-10-18-19(11-15)26-14-25-18/h5-11H,3-4,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 355.44 g/mol, XLogP of 3.07, 7 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-[(2-ethoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111844417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).