1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C17H29IN4O — CID 109428982

IUPAC1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1CC2CCC1C2)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C17H28N4O.HI/c1-11-12(2)22-16(21-11)10-20-17(18-3)19-7-6-15-9-13-4-5-14(15)8-13;/h13-15H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyMSVYGMZYWXWTMB-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.40
Rot. Bonds5

About 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109428982) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109428982
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1CC2CCC1C2)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C17H28N4O.HI/c1-11-12(2)22-16(21-11)10-20-17(18-3)19-7-6-15-9-13-4-5-14(15)8-13;/h13-15H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyMSVYGMZYWXWTMB-UHFFFAOYSA-N
XLogP3.40
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.40
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 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934362
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 109431216
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344983
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279
1-[(4-butylcyclohexyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428534
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
CID 109429468
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 109429656
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109428440
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109429562
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109428423
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431681

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 109428982) is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC1CC2CCC1C2)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MSVYGMZYWXWTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-11-12(2)22-16(21-11)10-20-17(18-3)19-7-6-15-9-13-4-5-14(15)8-13;/h13-15H,4-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109428982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).