3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine

C17H24N4O2 — CID 111281839

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)N(C)Cc1ccccc1OC
InChIInChI=1S/C17H24N4O2/c1-12-13(2)23-16(20-12)10-19-17(18-3)21(4)11-14-8-6-7-9-15(14)22-5/h6-9H,10-11H2,1-5H3,(H,18,19)
InChIKeyPEKMXNUXXLVGOJ-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.51
Rot. Bonds5

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111281839) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111281839
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)o1)N(C)Cc1ccccc1OC
InChIInChI=1S/C17H24N4O2/c1-12-13(2)23-16(20-12)10-19-17(18-3)21(4)11-14-8-6-7-9-15(14)22-5/h6-9H,10-11H2,1-5H3,(H,18,19)
InChIKeyPEKMXNUXXLVGOJ-UHFFFAOYSA-N
XLogP2.51
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
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-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111281214
methyl 5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111281759
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111281239
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282613
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282612
N-(furan-2-ylmethyl)-2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111281997
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111514173
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111281839) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is C/N=C(\NCc1nc(C)c(C)o1)N(C)Cc1ccccc1OC.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is PEKMXNUXXLVGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-13(2)23-16(20-12)10-19-17(18-3)21(4)11-14-8-6-7-9-15(14)22-5/h6-9H,10-11H2,1-5H3,(H,18,19).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 316.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111281839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).