2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine

C21H27N3O5 — CID 111845033

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H27N3O5/c1-5-22-21(23-11-14-6-8-16-18(10-14)29-13-28-16)24-12-15-7-9-17(25-2)20(27-4)19(15)26-3/h6-10H,5,11-13H2,1-4H3,(H2,22,23,24)
InChIKeyFWYZEKQURURCFT-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.70
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111845033) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111845033
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H27N3O5/c1-5-22-21(23-11-14-6-8-16-18(10-14)29-13-28-16)24-12-15-7-9-17(25-2)20(27-4)19(15)26-3/h6-10H,5,11-13H2,1-4H3,(H2,22,23,24)
InChIKeyFWYZEKQURURCFT-UHFFFAOYSA-N
XLogP2.70
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111844829
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111846012
methyl 5-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111843371
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111844658
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111846256
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111845564
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
CID 111844901
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111844804
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
N-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111843880

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111845033) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is FWYZEKQURURCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-5-22-21(23-11-14-6-8-16-18(10-14)29-13-28-16)24-12-15-7-9-17(25-2)20(27-4)19(15)26-3/h6-10H,5,11-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 401.46 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111845033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).