1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

C19H29IN4O — CID 111979960

IUPAC1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C19H28N4O.HI/c1-4-20-19(22-14-18-11-13-24-23-18)21-12-5-6-16-7-9-17(10-8-16)15(2)3;/h7-11,13,15H,4-6,12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyZJMGWZZQECJHGT-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.10
Rot. Bonds8

About 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide

1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111979960) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
PubChem CID111979960
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCCCc1ccc(C(C)C)cc1.I
InChIInChI=1S/C19H28N4O.HI/c1-4-20-19(22-14-18-11-13-24-23-18)21-12-5-6-16-7-9-17(10-8-16)15(2)3;/h7-11,13,15H,4-6,12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyZJMGWZZQECJHGT-UHFFFAOYSA-N
XLogP4.10
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111549497
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine
CID 111964181
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111549234
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111964275
1-(3,3-diphenylpropyl)-3-ethyl-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964544
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111979767
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965040
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549293
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111964977
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide
CID 111549644
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965164

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide (CID 111979960) is 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccon1)NCCCc1ccc(C(C)C)cc1.I.
What is the InChIKey of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is ZJMGWZZQECJHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-4-20-19(22-14-18-11-13-24-23-18)21-12-5-6-16-7-9-17(10-8-16)15(2)3;/h7-11,13,15H,4-6,12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide?
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 4.10, 8 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-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111979960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).