2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine

C21H24N4O — CID 111545973

IUPAC2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1ncc(-c2ccc(C)cc2)o1)NC(C)c1ccccc1
InChIInChI=1S/C21H24N4O/c1-15-9-11-18(12-10-15)19-13-23-20(26-19)14-24-21(22-3)25-16(2)17-7-5-4-6-8-17/h4-13,16H,14H2,1-3H3,(H2,22,24,25)
InChIKeyXMLATMJGFSEXNY-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.08
Rot. Bonds5

About 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine

2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine (PubChem CID 111545973) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine
PubChem CID111545973
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCc1ncc(-c2ccc(C)cc2)o1)NC(C)c1ccccc1
InChIInChI=1S/C21H24N4O/c1-15-9-11-18(12-10-15)19-13-23-20(26-19)14-24-21(22-3)25-16(2)17-7-5-4-6-8-17/h4-13,16H,14H2,1-3H3,(H2,22,24,25)
InChIKeyXMLATMJGFSEXNY-UHFFFAOYSA-N
XLogP4.08
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.08
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-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111799457
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111492534
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111813108
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474678
1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111548113
(2R)-2-phenyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]propanamide
CID 99626152
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949158
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950095
N-(1-phenylethyl)-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784776

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine (CID 111545973) is 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine is C/N=C(/NCc1ncc(-c2ccc(C)cc2)o1)NC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine?
The InChIKey is XMLATMJGFSEXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15-9-11-18(12-10-15)19-13-23-20(26-19)14-24-21(22-3)25-16(2)17-7-5-4-6-8-17/h4-13,16H,14H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine?
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine has a molecular weight of 348.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 111545973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).