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

C17H26IN5O2 — CID 109430278

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N/C)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C17H25N5O2.HI/c1-5-9-23-16-14(7-6-8-19-16)10-20-17(18-4)21-11-15-22-12(2)13(3)24-15;/h6-8H,5,9-11H2,1-4H3,(H2,18,20,21);1H
InChIKeyKOIGOYWNWHSBBU-UHFFFAOYSA-N
MW459.33 g/mol
LogP2.96
Rot. Bonds7

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109430278) has the molecular formula C17H26IN5O2 and a molecular weight of 459.33 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID109430278
Molecular FormulaC17H26IN5O2
Molecular Weight459.33 g/mol
Exact Mass459.11
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N/C)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C17H25N5O2.HI/c1-5-9-23-16-14(7-6-8-19-16)10-20-17(18-4)21-11-15-22-12(2)13(3)24-15;/h6-8H,5,9-11H2,1-4H3,(H2,18,20,21);1H
InChIKeyKOIGOYWNWHSBBU-UHFFFAOYSA-N
XLogP2.96
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.96
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 109429149
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 109431097
2-[(2-butoxy-3-pyridinyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431094
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111595009
1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110952639
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968263
2-methyl-1-[(3-methylphenyl)methyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111900879
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957670
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109429720
2-methyl-1-propan-2-yl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111125546
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472870

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 109430278) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1CN/C(=N/C)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is KOIGOYWNWHSBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.HI/c1-5-9-23-16-14(7-6-8-19-16)10-20-17(18-4)21-11-15-22-12(2)13(3)24-15;/h6-8H,5,9-11H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 459.33 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109430278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).