1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H32IN5O — CID 111593393

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C17H31N5O.HI/c1-6-22-9-7-8-13(22)10-20-16(18-5)21-12-15-19-11-14(23-15)17(2,3)4;/h11,13H,6-10,12H2,1-5H3,(H2,18,20,21);1H
InChIKeyCXQXRMFAAROIBZ-UHFFFAOYSA-N
MW449.38 g/mol
LogP2.74
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111593393) has the molecular formula C17H32IN5O and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111593393
Molecular FormulaC17H32IN5O
Molecular Weight449.38 g/mol
Exact Mass449.17
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C17H31N5O.HI/c1-6-22-9-7-8-13(22)10-20-16(18-5)21-12-15-19-11-14(23-15)17(2,3)4;/h11,13H,6-10,12H2,1-5H3,(H2,18,20,21);1H
InChIKeyCXQXRMFAAROIBZ-UHFFFAOYSA-N
XLogP2.74
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.74
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;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-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111513675
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111595275
tert-butyl 2-[[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111592662
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111594291
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111594888
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111593951
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111595223
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-cyclobutyl-2-methylguanidine
CID 119153688
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111592942
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111260541
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244457

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111593393) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CXQXRMFAAROIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.HI/c1-6-22-9-7-8-13(22)10-20-16(18-5)21-12-15-19-11-14(23-15)17(2,3)4;/h11,13H,6-10,12H2,1-5H3,(H2,18,20,21);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 2.74, 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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111593393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).