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

C18H21N3O2 — CID 110954420

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccccc1
InChIInChI=1S/C18H21N3O2/c1-19-18(21-12-15-5-3-2-4-6-15)20-10-9-14-7-8-16-17(11-14)23-13-22-16/h2-8,11H,9-10,12-13H2,1H3,(H2,19,20,21)
InChIKeyDUQVWXBLZNFYAX-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.32
Rot. Bonds5

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine (PubChem CID 110954420) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
PubChem CID110954420
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccccc1
InChIInChI=1S/C18H21N3O2/c1-19-18(21-12-15-5-3-2-4-6-15)20-10-9-14-7-8-16-17(11-14)23-13-22-16/h2-8,11H,9-10,12-13H2,1H3,(H2,19,20,21)
InChIKeyDUQVWXBLZNFYAX-UHFFFAOYSA-N
XLogP2.32
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.32
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-(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-methylphenyl)methyl]guanidine
CID 111360289
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111379253
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111381094
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111380786
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
N-[3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111379540
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111380175
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111380934
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-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
CID 111379338
3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111380193

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine (CID 110954420) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccccc1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine?
The InChIKey is DUQVWXBLZNFYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-19-18(21-12-15-5-3-2-4-6-15)20-10-9-14-7-8-16-17(11-14)23-13-22-16/h2-8,11H,9-10,12-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine has a molecular weight of 311.39 g/mol, XLogP of 2.32, 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]-3-benzyl-2-methylguanidine is sourced from PubChem (CID 110954420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).