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

C15H21IN4O3 — CID 119120502

IUPAC1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2c(C)noc2C)cc1OC.I
InChIInChI=1S/C15H20N4O3.HI/c1-9-12(10(2)22-19-9)8-17-15(16)18-11-5-6-13(20-3)14(7-11)21-4;/h5-7H,8H2,1-4H3,(H3,16,17,18);1H
InChIKeyNYHHMMXQVCRGJW-UHFFFAOYSA-N
MW432.26 g/mol
LogP2.85
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119120502) has the molecular formula C15H21IN4O3 and a molecular weight of 432.26 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID119120502
Molecular FormulaC15H21IN4O3
Molecular Weight432.26 g/mol
Exact Mass432.07
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2c(C)noc2C)cc1OC.I
InChIInChI=1S/C15H20N4O3.HI/c1-9-12(10(2)22-19-9)8-17-15(16)18-11-5-6-13(20-3)14(7-11)21-4;/h5-7H,8H2,1-4H3,(H3,16,17,18);1H
InChIKeyNYHHMMXQVCRGJW-UHFFFAOYSA-N
XLogP2.85
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 52.85
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-(3,4-dimethoxyphenyl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]guanidine;hydroiodide
CID 111806681
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119120488
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine
CID 119120487
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylguanidine
CID 78989909
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111806731
2-[(4-chloro-3-methylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 110032835
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1245318
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955496
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 119120494
1-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 119120502) is 1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2c(C)noc2C)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NYHHMMXQVCRGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3.HI/c1-9-12(10(2)22-19-9)8-17-15(16)18-11-5-6-13(20-3)14(7-11)21-4;/h5-7H,8H2,1-4H3,(H3,16,17,18);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 432.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119120502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).