1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine

C12H22N4O — CID 111964181

IUPAC1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1ccon1)NCC
InChIInChI=1S/C12H22N4O/c1-3-5-6-8-14-12(13-4-2)15-10-11-7-9-17-16-11/h7,9H,3-6,8,10H2,1-2H3,(H2,13,14,15)
InChIKeyZQFVDERMGCCNDZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.92
Rot. Bonds7

About 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine

1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine (PubChem CID 111964181) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine.

Molecular Properties

Compound Name1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine
PubChem CID111964181
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1ccon1)NCC
InChIInChI=1S/C12H22N4O/c1-3-5-6-8-14-12(13-4-2)15-10-11-7-9-17-16-11/h7,9H,3-6,8,10H2,1-2H3,(H2,13,14,15)
InChIKeyZQFVDERMGCCNDZ-UHFFFAOYSA-N
XLogP1.92
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111979960
1-amino-2-(1,2-oxazol-3-ylmethyl)-3-propylguanidine
CID 116516090
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111964977
1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964544
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965164
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964275
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965040
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964105
1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111162120
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 109470185
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine?
The IUPAC name of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine (CID 111964181) is 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine.
What is the SMILES notation for 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine?
The canonical SMILES for 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine is CCCCCN/C(=N/Cc1ccon1)NCC.
What is the InChIKey of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine?
The InChIKey is ZQFVDERMGCCNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-5-6-8-14-12(13-4-2)15-10-11-7-9-17-16-11/h7,9H,3-6,8,10H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine?
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine has a molecular weight of 238.33 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine is sourced from PubChem (CID 111964181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).