2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

C20H31IN4O — CID 111594575

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCc1cccc(C)c1.I
InChIInChI=1S/C20H30N4O.HI/c1-6-21-19(22-11-10-16-9-7-8-15(2)12-16)24-14-18-23-13-17(25-18)20(3,4)5;/h7-9,12-13H,6,10-11,14H2,1-5H3,(H2,21,22,24);1H
InChIKeySUXBOIJFNYLZAD-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.20
Rot. Bonds6

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111594575) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111594575
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCc1cccc(C)c1.I
InChIInChI=1S/C20H30N4O.HI/c1-6-21-19(22-11-10-16-9-7-8-15(2)12-16)24-14-18-23-13-17(25-18)20(3,4)5;/h7-9,12-13H,6,10-11,14H2,1-5H3,(H2,21,22,24);1H
InChIKeySUXBOIJFNYLZAD-UHFFFAOYSA-N
XLogP4.20
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide 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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,6-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593505
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111592949
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111592869
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111593579
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide
CID 111593441
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111594565
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111594283
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111595799
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111595840
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111592356

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide (CID 111594575) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCc1cccc(C)c1.I.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is SUXBOIJFNYLZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-6-21-19(22-11-10-16-9-7-8-15(2)12-16)24-14-18-23-13-17(25-18)20(3,4)5;/h7-9,12-13H,6,10-11,14H2,1-5H3,(H2,21,22,24);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111594575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).