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

C18H21N3O3 — CID 111072013

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
SMILESN/C(=N\CCc1ccccc1)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3/c19-18(20-9-8-14-4-2-1-3-5-14)21-10-11-22-15-6-7-16-17(12-15)24-13-23-16/h1-7,12H,8-11,13H2,(H3,19,20,21)
InChIKeyKBANHHRAZAIYJP-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.94
Rot. Bonds7

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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine (PubChem CID 111072013) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
PubChem CID111072013
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
SMILESN/C(=N\CCc1ccccc1)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3/c19-18(20-9-8-14-4-2-1-3-5-14)21-10-11-22-15-6-7-16-17(12-15)24-13-23-16/h1-7,12H,8-11,13H2,(H3,19,20,21)
InChIKeyKBANHHRAZAIYJP-UHFFFAOYSA-N
XLogP1.94
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.94
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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
CID 111072004
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111032317
(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride
CID 119296028
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111213404
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
CID 110913854
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine
CID 111072037
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110913853
1,2-bis(2-phenylethyl)guanidine
CID 111022877
trans-(1R,2R)-2-[2-(1,3-benzodioxol-5-yloxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119800
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191649

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine (CID 111072013) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine is N/C(=N\CCc1ccccc1)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine?
The InChIKey is KBANHHRAZAIYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c19-18(20-9-8-14-4-2-1-3-5-14)21-10-11-22-15-6-7-16-17(12-15)24-13-23-16/h1-7,12H,8-11,13H2,(H3,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine has a molecular weight of 327.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine is sourced from PubChem (CID 111072013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).