1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

C20H31N5O — CID 111981497

IUPAC1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCc1nc(C(C)C)no1
InChIInChI=1S/C20H31N5O/c1-6-21-20(22-11-10-18-24-19(14(2)3)25-26-18)23-13-16(5)17-9-7-8-15(4)12-17/h7-9,12,14,16H,6,10-11,13H2,1-5H3,(H2,21,22,23)
InChIKeyOOBYAZPUOOOTTF-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.40
Rot. Bonds8

About 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine

1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111981497) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111981497
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCc1nc(C(C)C)no1
InChIInChI=1S/C20H31N5O/c1-6-21-20(22-11-10-18-24-19(14(2)3)25-26-18)23-13-16(5)17-9-7-8-15(4)12-17/h7-9,12,14,16H,6,10-11,13H2,1-5H3,(H2,21,22,23)
InChIKeyOOBYAZPUOOOTTF-UHFFFAOYSA-N
XLogP3.40
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.40
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-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111981750
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554649
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111659648
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554209
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703601
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554504
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554595
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111554583
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554283
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 109417642
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649050
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554491

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111981497) is 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCN/C(=N\CC(C)c1cccc(C)c1)NCCc1nc(C(C)C)no1.
What is the InChIKey of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is OOBYAZPUOOOTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-6-21-20(22-11-10-18-24-19(14(2)3)25-26-18)23-13-16(5)17-9-7-8-15(4)12-17/h7-9,12,14,16H,6,10-11,13H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 357.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111981497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).