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

C18H21N3O3 — CID 111072037

IUPAC2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H21N3O3/c1-2-13-4-3-5-14(10-13)21-18(19)20-8-9-22-15-6-7-16-17(11-15)24-12-23-16/h3-7,10-11H,2,8-9,12H2,1H3,(H3,19,20,21)
InChIKeyQDXGSJDNZGLVMF-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.78
Rot. Bonds6

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

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine (PubChem CID 111072037) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine
PubChem CID111072037
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H21N3O3/c1-2-13-4-3-5-14(10-13)21-18(19)20-8-9-22-15-6-7-16-17(11-15)24-12-23-16/h3-7,10-11H,2,8-9,12H2,1H3,(H3,19,20,21)
InChIKeyQDXGSJDNZGLVMF-UHFFFAOYSA-N
XLogP2.78
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.78
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-methylphenyl)guanidine
CID 111071999
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111072001
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
CID 111072013
1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
CID 111072004
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111086632
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111806155
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071989
2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111812536
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
CID 110913854

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine (CID 111072037) is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine is CCc1cccc(N/C(N)=N/CCOc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine?
The InChIKey is QDXGSJDNZGLVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-13-4-3-5-14(10-13)21-18(19)20-8-9-22-15-6-7-16-17(11-15)24-12-23-16/h3-7,10-11H,2,8-9,12H2,1H3,(H3,19,20,21).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine?
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine has a molecular weight of 327.38 g/mol, XLogP of 2.78, 6 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-ethylphenyl)guanidine is sourced from PubChem (CID 111072037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).