2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine

C16H17N3O2 — CID 110913854

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
SMILESN/C(=N\CCc1ccc2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C16H17N3O2/c17-16(19-13-4-2-1-3-5-13)18-9-8-12-6-7-14-15(10-12)21-11-20-14/h1-7,10H,8-9,11H2,(H3,17,18,19)
InChIKeyYOFGGGLNHZYTAU-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.38
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine (PubChem CID 110913854) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
PubChem CID110913854
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
SMILESN/C(=N\CCc1ccc2c(c1)OCO2)Nc1ccccc1
InChIInChI=1S/C16H17N3O2/c17-16(19-13-4-2-1-3-5-13)18-9-8-12-6-7-14-15(10-12)21-11-20-14/h1-7,10H,8-9,11H2,(H3,17,18,19)
InChIKeyYOFGGGLNHZYTAU-UHFFFAOYSA-N
XLogP2.38
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110913853
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111034162
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
2-(2-naphthalen-2-ylethyl)-1-phenylguanidine
CID 110926253
methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
CID 141036089
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
CID 111072013
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110926291
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110926869
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine
CID 62363493
2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine
CID 111459304
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111811277

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine (CID 110913854) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine is N/C(=N\CCc1ccc2c(c1)OCO2)Nc1ccccc1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine?
The InChIKey is YOFGGGLNHZYTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-16(19-13-4-2-1-3-5-13)18-9-8-12-6-7-14-15(10-12)21-11-20-14/h1-7,10H,8-9,11H2,(H3,17,18,19).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine has a molecular weight of 283.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine is sourced from PubChem (CID 110913854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).