2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine

C17H21N3O4 — CID 111997715

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(O)c1ccco1
InChIInChI=1S/C17H21N3O4/c1-2-18-17(20-10-13(21)14-4-3-7-22-14)19-9-12-5-6-15-16(8-12)24-11-23-15/h3-8,13,21H,2,9-11H2,1H3,(H2,18,19,20)
InChIKeyXFGOZRAMWYWIAJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.80
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine (PubChem CID 111997715) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
PubChem CID111997715
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(O)c1ccco1
InChIInChI=1S/C17H21N3O4/c1-2-18-17(20-10-13(21)14-4-3-7-22-14)19-9-12-5-6-15-16(8-12)24-11-23-15/h3-8,13,21H,2,9-11H2,1H3,(H2,18,19,20)
InChIKeyXFGOZRAMWYWIAJ-UHFFFAOYSA-N
XLogP1.80
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111997701
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111997747
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701973
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111997709
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111997894
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937529
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411823
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111843523
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
methyl 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111844423
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714552

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine (CID 111997715) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(O)c1ccco1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The InChIKey is XFGOZRAMWYWIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-18-17(20-10-13(21)14-4-3-7-22-14)19-9-12-5-6-15-16(8-12)24-11-23-15/h3-8,13,21H,2,9-11H2,1H3,(H2,18,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine has a molecular weight of 331.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111997715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).