1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C14H23IN6O — CID 119140252

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCc1c(C)noc1C.I
InChIInChI=1S/C14H22N6O.HI/c1-5-15-14(16-6-12-7-18-20(4)9-12)17-8-13-10(2)19-21-11(13)3;/h7,9H,5-6,8H2,1-4H3,(H2,15,16,17);1H
InChIKeyXZTYAMTZNQNPKK-UHFFFAOYSA-N
MW418.28 g/mol
LogP1.90
Rot. Bonds5

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119140252) has the molecular formula C14H23IN6O and a molecular weight of 418.28 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID119140252
Molecular FormulaC14H23IN6O
Molecular Weight418.28 g/mol
Exact Mass418.10
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCc1c(C)noc1C.I
InChIInChI=1S/C14H22N6O.HI/c1-5-15-14(16-6-12-7-18-20(4)9-12)17-8-13-10(2)19-21-11(13)3;/h7,9H,5-6,8H2,1-4H3,(H2,15,16,17);1H
InChIKeyXZTYAMTZNQNPKK-UHFFFAOYSA-N
XLogP1.90
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
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-ethyl-3-[(2-ethylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111636862
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111174509
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111266524
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111551547
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111280394
1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110943400
1-cyclopentyl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110989999
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 119140252) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCc1c(C)noc1C.I.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is XZTYAMTZNQNPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O.HI/c1-5-15-14(16-6-12-7-18-20(4)9-12)17-8-13-10(2)19-21-11(13)3;/h7,9H,5-6,8H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 418.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).