1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine

C20H25N3O2 — CID 110949286

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCCO2)NC(C)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-15(17-6-4-3-5-7-17)23-20(21-2)22-11-10-16-8-9-18-19(14-16)25-13-12-24-18/h3-9,14-15H,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyZZLDDUCIHSWXHW-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.93
Rot. Bonds5

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine (PubChem CID 110949286) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
PubChem CID110949286
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCCO2)NC(C)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-15(17-6-4-3-5-7-17)23-20(21-2)22-11-10-16-8-9-18-19(14-16)25-13-12-24-18/h3-9,14-15H,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyZZLDDUCIHSWXHW-UHFFFAOYSA-N
XLogP2.93
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.93
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

1-amino-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine
CID 116510665
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949000
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941409
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948438
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine
CID 97055859
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111274523

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine (CID 110949286) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine is C/N=C(/NCCc1ccc2c(c1)OCCO2)NC(C)c1ccccc1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The InChIKey is ZZLDDUCIHSWXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15(17-6-4-3-5-7-17)23-20(21-2)22-11-10-16-8-9-18-19(14-16)25-13-12-24-18/h3-9,14-15H,10-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine has a molecular weight of 339.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110949286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).