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

C19H23N3O2 — CID 111360289

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccccc1C
InChIInChI=1S/C19H23N3O2/c1-14-5-3-4-6-16(14)12-22-19(20-2)21-10-9-15-7-8-17-18(11-15)24-13-23-17/h3-8,11H,9-10,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyHVYIVYOCHJWAOB-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.63
Rot. Bonds5

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111360289) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111360289
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccccc1C
InChIInChI=1S/C19H23N3O2/c1-14-5-3-4-6-16(14)12-22-19(20-2)21-10-9-15-7-8-17-18(11-15)24-13-23-17/h3-8,11H,9-10,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyHVYIVYOCHJWAOB-UHFFFAOYSA-N
XLogP2.63
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.63
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111797249
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111380341
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362476
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111379907
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589419
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
CID 111379338
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111380038
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111379253

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (CID 111360289) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccccc1C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is HVYIVYOCHJWAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-5-3-4-6-16(14)12-22-19(20-2)21-10-9-15-7-8-17-18(11-15)24-13-23-17/h3-8,11H,9-10,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 325.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111360289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).