1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

C18H28IN5O — CID 111594878

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C18H27N5O.HI/c1-6-19-17(21-10-14-9-7-8-13(2)23-14)22-12-16-20-11-15(24-16)18(3,4)5;/h7-9,11H,6,10,12H2,1-5H3,(H2,19,21,22);1H
InChIKeyYSQHIGWXSKVFGI-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.55
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111594878) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111594878
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C18H27N5O.HI/c1-6-19-17(21-10-14-9-7-8-13(2)23-14)22-12-16-20-11-15(24-16)18(3,4)5;/h7-9,11H,6,10,12H2,1-5H3,(H2,19,21,22);1H
InChIKeyYSQHIGWXSKVFGI-UHFFFAOYSA-N
XLogP3.55
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.55
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111595517
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111595518
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111595633
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-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
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
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111592475
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111594026
3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111595290
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111593429
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111593007
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111594518

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 111594878) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)n1)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is YSQHIGWXSKVFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-6-19-17(21-10-14-9-7-8-13(2)23-14)22-12-16-20-11-15(24-16)18(3,4)5;/h7-9,11H,6,10,12H2,1-5H3,(H2,19,21,22);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111594878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).