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

C20H22N4O — CID 111980457

IUPAC2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1coc(-c2ccccc2)n1)NC(C)c1ccccc1
InChIInChI=1S/C20H22N4O/c1-15(16-9-5-3-6-10-16)23-20(21-2)22-13-18-14-25-19(24-18)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H2,21,22,23)
InChIKeyVUXZMMMUUNOVKU-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.77
Rot. Bonds5

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

2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111980457) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111980457
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1coc(-c2ccccc2)n1)NC(C)c1ccccc1
InChIInChI=1S/C20H22N4O/c1-15(16-9-5-3-6-10-16)23-20(21-2)22-13-18-14-25-19(24-18)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H2,21,22,23)
InChIKeyVUXZMMMUUNOVKU-UHFFFAOYSA-N
XLogP3.77
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.77
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

2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980654
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553085
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
2-methyl-1-(4-methylpentyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552187
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551838
N-(1-phenylethyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51261759
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552118
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 75425227
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553678

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111980457) is 2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(/NCc1coc(-c2ccccc2)n1)NC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is VUXZMMMUUNOVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-15(16-9-5-3-6-10-16)23-20(21-2)22-13-18-14-25-19(24-18)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 334.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111980457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).