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

C21H25IN4O — CID 111799457

IUPAC2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ncc(-c2ccc(C)cc2)o1.I
InChIInChI=1S/C21H24N4O.HI/c1-16-8-10-18(11-9-16)19-14-24-20(26-19)15-25-21(22-2)23-13-12-17-6-4-3-5-7-17;/h3-11,14H,12-13,15H2,1-2H3,(H2,22,23,25);1H
InChIKeyWKDZQXXLWPXYPG-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.18
Rot. Bonds6

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

2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111799457) has the molecular formula C21H25IN4O and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111799457
Molecular FormulaC21H25IN4O
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ncc(-c2ccc(C)cc2)o1.I
InChIInChI=1S/C21H24N4O.HI/c1-16-8-10-18(11-9-16)19-14-24-20(26-19)15-25-21(22-2)23-13-12-17-6-4-3-5-7-17;/h3-11,14H,12-13,15H2,1-2H3,(H2,22,23,25);1H
InChIKeyWKDZQXXLWPXYPG-UHFFFAOYSA-N
XLogP4.18
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111799562
2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1-(2-phenylethyl)guanidine
CID 111822676
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine
CID 111545973
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111813108
2-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111593330
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135550
2-benzyl-5-(4-methylphenyl)-1,3-oxazole
CID 135058309
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111594796
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111834921
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111799457) is 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCc1ncc(-c2ccc(C)cc2)o1.I.
What is the InChIKey of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is WKDZQXXLWPXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.HI/c1-16-8-10-18(11-9-16)19-14-24-20(26-19)15-25-21(22-2)23-13-12-17-6-4-3-5-7-17;/h3-11,14H,12-13,15H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 4.18, 6 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-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111799457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).