1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

C15H21N5O2 — CID 111170573

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)cc1)NCc1nc(C)no1
InChIInChI=1S/C15H21N5O2/c1-11-19-14(22-20-11)10-18-15(16-2)17-9-8-12-4-6-13(21-3)7-5-12/h4-7H,8-10H2,1-3H3,(H2,16,17,18)
InChIKeyKAHZWXCRYGMVBH-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.29
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (PubChem CID 111170573) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
PubChem CID111170573
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)cc1)NCc1nc(C)no1
InChIInChI=1S/C15H21N5O2/c1-11-19-14(22-20-11)10-18-15(16-2)17-9-8-12-4-6-13(21-3)7-5-12/h4-7H,8-10H2,1-3H3,(H2,16,17,18)
InChIKeyKAHZWXCRYGMVBH-UHFFFAOYSA-N
XLogP1.29
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295442
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111648613
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111196732
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111612403
1-[2-(4-methoxyphenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 110930250
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111410310
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349774
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111213938
2-(4-methoxyphenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106416674
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111231638
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (CID 111170573) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is C/N=C(/NCCc1ccc(OC)cc1)NCc1nc(C)no1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The InChIKey is KAHZWXCRYGMVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-11-19-14(22-20-11)10-18-15(16-2)17-9-8-12-4-6-13(21-3)7-5-12/h4-7H,8-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine has a molecular weight of 303.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111170573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).