1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

C14H19IN4O2 — CID 111964344

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1ccon1.I
InChIInChI=1S/C14H18N4O2.HI/c1-15-14(17-10-12-7-8-20-18-12)16-9-11-3-5-13(19-2)6-4-11;/h3-8H,9-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyARJIYRPXIOATKY-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.17
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111964344) has the molecular formula C14H19IN4O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID111964344
Molecular FormulaC14H19IN4O2
Molecular Weight402.24 g/mol
Exact Mass402.06
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1ccon1.I
InChIInChI=1S/C14H18N4O2.HI/c1-15-14(17-10-12-7-8-20-18-12)16-9-11-3-5-13(19-2)6-4-11;/h3-8H,9-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyARJIYRPXIOATKY-UHFFFAOYSA-N
XLogP2.17
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[(4-methylphenyl)methyl]-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964580
1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111963898
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965358
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965306
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111182045
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964524
1-amino-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 116510992
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965280
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
2-methyl-1-[(2-methylphenyl)methyl]-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965024

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (CID 111964344) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)cc1)NCc1ccon1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ARJIYRPXIOATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2.HI/c1-15-14(17-10-12-7-8-20-18-12)16-9-11-3-5-13(19-2)6-4-11;/h3-8H,9-10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 402.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111964344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).