1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C21H22N4O3 — CID 111553053

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-22-21(23-10-9-15-7-8-18-19(11-15)28-14-27-18)24-12-17-13-26-20(25-17)16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H2,22,23,24)
InChIKeyAVHQJFWEVJKWCV-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.98
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111553053) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111553053
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O3/c1-22-21(23-10-9-15-7-8-18-19(11-15)28-14-27-18)24-12-17-13-26-20(25-17)16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H2,22,23,24)
InChIKeyAVHQJFWEVJKWCV-UHFFFAOYSA-N
XLogP2.98
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553910
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111980608
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 111380405
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 87000763
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980349
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193848
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551733
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
CID 111379338

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111553053) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is AVHQJFWEVJKWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-22-21(23-10-9-15-7-8-18-19(11-15)28-14-27-18)24-12-17-13-26-20(25-17)16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 378.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111553053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).