2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine

C17H19N3O4 — CID 111072001

IUPAC2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19N3O4/c1-21-13-4-2-12(3-5-13)20-17(18)19-8-9-22-14-6-7-15-16(10-14)24-11-23-15/h2-7,10H,8-9,11H2,1H3,(H3,18,19,20)
InChIKeyFPZUDSFGWKWNSX-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.23
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 111072001) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine
PubChem CID111072001
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCOc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19N3O4/c1-21-13-4-2-12(3-5-13)20-17(18)19-8-9-22-14-6-7-15-16(10-14)24-11-23-15/h2-7,10H,8-9,11H2,1H3,(H3,18,19,20)
InChIKeyFPZUDSFGWKWNSX-UHFFFAOYSA-N
XLogP2.23
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.23
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

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111071999
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine
CID 111072037
N-[3-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101624
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
CID 111072004
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071989
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111806155
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
CID 111091065
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidine-1-carboximidamide
CID 111072067
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
CID 111072013
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine (CID 111072001) is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCOc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is FPZUDSFGWKWNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-21-13-4-2-12(3-5-13)20-17(18)19-8-9-22-14-6-7-15-16(10-14)24-11-23-15/h2-7,10H,8-9,11H2,1H3,(H3,18,19,20).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine?
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 329.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111072001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).