2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C17H23IN4O — CID 111721400

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESCc1nc(C/N=C(\N)Nc2cccc3c2CCCC3)oc1C.I
InChIInChI=1S/C17H22N4O.HI/c1-11-12(2)22-16(20-11)10-19-17(18)21-15-9-5-7-13-6-3-4-8-14(13)15;/h5,7,9H,3-4,6,8,10H2,1-2H3,(H3,18,19,21);1H
InChIKeySKRSAKIIRJACPO-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.72
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111721400) has the molecular formula C17H23IN4O and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
PubChem CID111721400
Molecular FormulaC17H23IN4O
Molecular Weight426.30 g/mol
Exact Mass426.09
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESCc1nc(C/N=C(\N)Nc2cccc3c2CCCC3)oc1C.I
InChIInChI=1S/C17H22N4O.HI/c1-11-12(2)22-16(20-11)10-19-17(18)21-15-9-5-7-13-6-3-4-8-14(13)15;/h5,7,9H,3-4,6,8,10H2,1-2H3,(H3,18,19,21);1H
InChIKeySKRSAKIIRJACPO-UHFFFAOYSA-N
XLogP3.72
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.72
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'}

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119142365
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-[(2,6-dimethylpyrimidin-4-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 120913703
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111806657
4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111720979
2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720826
2-[[4-(dimethylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720749
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720763
2-[2-(6-methyl-2-pyridinyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 120662500
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119145911
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721465

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111721400) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is Cc1nc(C/N=C(\N)Nc2cccc3c2CCCC3)oc1C.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The InChIKey is SKRSAKIIRJACPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.HI/c1-11-12(2)22-16(20-11)10-19-17(18)21-15-9-5-7-13-6-3-4-8-14(13)15;/h5,7,9H,3-4,6,8,10H2,1-2H3,(H3,18,19,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 426.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).