1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine

C24H30N4O2 — CID 111593576

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(COc2ccccc2)cc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C24H30N4O2/c1-24(2,3)21-15-26-22(30-21)16-28-23(25-4)27-14-18-10-12-19(13-11-18)17-29-20-8-6-5-7-9-20/h5-13,15H,14,16-17H2,1-4H3,(H2,25,27,28)
InChIKeyYUDJGIIRZQSHDI-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.42
Rot. Bonds7

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine (PubChem CID 111593576) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
PubChem CID111593576
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(COc2ccccc2)cc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C24H30N4O2/c1-24(2,3)21-15-26-22(30-21)16-28-23(25-4)27-14-18-10-12-19(13-11-18)17-29-20-8-6-5-7-9-20/h5-13,15H,14,16-17H2,1-4H3,(H2,25,27,28)
InChIKeyYUDJGIIRZQSHDI-UHFFFAOYSA-N
XLogP4.42
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.42
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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592448
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111595112
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111594936
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111594732
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111595510
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595776
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592960
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111592942
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111593912
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111594333

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine (CID 111593576) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(COc2ccccc2)cc1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The InChIKey is YUDJGIIRZQSHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-24(2,3)21-15-26-22(30-21)16-28-23(25-4)27-14-18-10-12-19(13-11-18)17-29-20-8-6-5-7-9-20/h5-13,15H,14,16-17H2,1-4H3,(H2,25,27,28).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111593576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).