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

C22H22N4O2 — CID 111980349

IUPAC1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1cc2ccccc2o1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O2/c1-23-22(24-12-11-19-13-17-9-5-6-10-20(17)28-19)25-14-18-15-27-21(26-18)16-7-3-2-4-8-16/h2-10,13,15H,11-12,14H2,1H3,(H2,23,24,25)
InChIKeyIYYSVYAGMMHQAZ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.00
Rot. Bonds6

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

1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111980349) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111980349
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1cc2ccccc2o1)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O2/c1-23-22(24-12-11-19-13-17-9-5-6-10-20(17)28-19)25-14-18-15-27-21(26-18)16-7-3-2-4-8-16/h2-10,13,15H,11-12,14H2,1H3,(H2,23,24,25)
InChIKeyIYYSVYAGMMHQAZ-UHFFFAOYSA-N
XLogP4.00
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-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-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551733
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553053
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553910
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980954
1-[2-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770512
methyl 3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanoate
CID 111551824

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111980349) is 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(/NCCc1cc2ccccc2o1)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is IYYSVYAGMMHQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-23-22(24-12-11-19-13-17-9-5-6-10-20(17)28-19)25-14-18-15-27-21(26-18)16-7-3-2-4-8-16/h2-10,13,15H,11-12,14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 374.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111980349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).