2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C18H31IN6O — CID 111594671

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCc1cnn(C)c1.I
InChIInChI=1S/C18H30N6O.HI/c1-6-19-17(20-9-7-8-14-10-23-24(5)13-14)22-12-16-21-11-15(25-16)18(2,3)4;/h10-11,13H,6-9,12H2,1-5H3,(H2,19,20,22);1H
InChIKeyPDNJMBQJFPUIMI-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.01
Rot. Bonds7

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111594671) has the molecular formula C18H31IN6O and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111594671
Molecular FormulaC18H31IN6O
Molecular Weight474.39 g/mol
Exact Mass474.16
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCc1cnn(C)c1.I
InChIInChI=1S/C18H30N6O.HI/c1-6-19-17(20-9-7-8-14-10-23-24(5)13-14)22-12-16-21-11-15(25-16)18(2,3)4;/h10-11,13H,6-9,12H2,1-5H3,(H2,19,20,22);1H
InChIKeyPDNJMBQJFPUIMI-UHFFFAOYSA-N
XLogP3.01
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]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-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111594565
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258452
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111611110
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111690640
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111593968
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111660844
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940859
2-(cyclopropylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111869810

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111594671) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCc1cnn(C)c1.I.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is PDNJMBQJFPUIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O.HI/c1-6-19-17(20-9-7-8-14-10-23-24(5)13-14)22-12-16-21-11-15(25-16)18(2,3)4;/h10-11,13H,6-9,12H2,1-5H3,(H2,19,20,22);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).