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

C17H19N3O3 — CID 111071999

IUPAC2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19N3O3/c1-12-3-2-4-13(9-12)20-17(18)19-7-8-21-14-5-6-15-16(10-14)23-11-22-15/h2-6,9-10H,7-8,11H2,1H3,(H3,18,19,20)
InChIKeyWGPDNQWBDYJIEO-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.53
Rot. Bonds5

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

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine (PubChem CID 111071999) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine
PubChem CID111071999
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19N3O3/c1-12-3-2-4-13(9-12)20-17(18)19-7-8-21-14-5-6-15-16(10-14)23-11-22-15/h2-6,9-10H,7-8,11H2,1H3,(H3,18,19,20)
InChIKeyWGPDNQWBDYJIEO-UHFFFAOYSA-N
XLogP2.53
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethylphenyl)guanidine
CID 111072037
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111072001
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
N-[3-[2-[[amino-(3-methylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101623
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
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-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
CID 111072004
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine
CID 111082325
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
CID 111072013

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine (CID 111071999) is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CCOc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine?
The InChIKey is WGPDNQWBDYJIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-3-2-4-13(9-12)20-17(18)19-7-8-21-14-5-6-15-16(10-14)23-11-22-15/h2-6,9-10H,7-8,11H2,1H3,(H3,18,19,20).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine?
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine has a molecular weight of 313.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111071999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).