1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide

C18H27IN4O3 — CID 109429456

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOCc1cccc(OC)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C18H26N4O3.HI/c1-13-14(2)25-17(22-13)11-21-18(19-3)20-8-9-24-12-15-6-5-7-16(10-15)23-4;/h5-7,10H,8-9,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyMRHCMIPYFJETML-UHFFFAOYSA-N
MW474.34 g/mol
LogP2.80
Rot. Bonds8

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109429456) has the molecular formula C18H27IN4O3 and a molecular weight of 474.34 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
PubChem CID109429456
Molecular FormulaC18H27IN4O3
Molecular Weight474.34 g/mol
Exact Mass474.11
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOCc1cccc(OC)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C18H26N4O3.HI/c1-13-14(2)25-17(22-13)11-21-18(19-3)20-8-9-24-12-15-6-5-7-16(10-15)23-4;/h5-7,10H,8-9,11-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyMRHCMIPYFJETML-UHFFFAOYSA-N
XLogP2.80
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
CID 109430757
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine
CID 109431199
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109428513
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 109431730
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109428556
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109428557
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 109429588
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 109431766
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)methanamine
CID 54882211
1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432241
1-[(3-cyanophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109429731
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267730

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide (CID 109429456) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOCc1cccc(OC)c1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MRHCMIPYFJETML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.HI/c1-13-14(2)25-17(22-13)11-21-18(19-3)20-8-9-24-12-15-6-5-7-16(10-15)23-4;/h5-7,10H,8-9,11-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 474.34 g/mol, XLogP of 2.80, 8 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]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109429456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).