1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C19H34IN5O2 — CID 119161755

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C19H33N5O2.HI/c1-6-20-17(21-12-19(4,25)13-10-22-24(5)11-13)23-15-14-8-7-9-26-16(14)18(15,2)3;/h10-11,14-16,25H,6-9,12H2,1-5H3,(H2,20,21,23);1H
InChIKeyXTMWACBBJYJGCU-UHFFFAOYSA-N
MW491.42 g/mol
LogP2.00
Rot. Bonds5

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 119161755) has the molecular formula C19H34IN5O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID119161755
Molecular FormulaC19H34IN5O2
Molecular Weight491.42 g/mol
Exact Mass491.18
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C19H33N5O2.HI/c1-6-20-17(21-12-19(4,25)13-10-22-24(5)11-13)23-15-14-8-7-9-26-16(14)18(15,2)3;/h10-11,14-16,25H,6-9,12H2,1-5H3,(H2,20,21,23);1H
InChIKeyXTMWACBBJYJGCU-UHFFFAOYSA-N
XLogP2.00
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 119161797
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,3,3-tetramethylcyclopropyl)guanidine
CID 119163309
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methylguanidine
CID 119161754
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111655712
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 119145824
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119145761
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119152358
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 119159120
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655935
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111655784
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655615
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119160967

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 119161755) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is XTMWACBBJYJGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2.HI/c1-6-20-17(21-12-19(4,25)13-10-22-24(5)11-13)23-15-14-8-7-9-26-16(14)18(15,2)3;/h10-11,14-16,25H,6-9,12H2,1-5H3,(H2,20,21,23);1H.
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 119161755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).