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

C19H28N4O3 — CID 109430757

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
SMILESC/N=C(/NCCCOCc1ccc(OC)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C19H28N4O3/c1-14-15(2)26-18(23-14)12-22-19(20-3)21-10-5-11-25-13-16-6-8-17(24-4)9-7-16/h6-9H,5,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyQJYKWAUVHZQPOH-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.57
Rot. Bonds9

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine (PubChem CID 109430757) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
PubChem CID109430757
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
SMILESC/N=C(/NCCCOCc1ccc(OC)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C19H28N4O3/c1-14-15(2)26-18(23-14)12-22-19(20-3)21-10-5-11-25-13-16-6-8-17(24-4)9-7-16/h6-9H,5,10-13H2,1-4H3,(H2,20,21,22)
InChIKeyQJYKWAUVHZQPOH-UHFFFAOYSA-N
XLogP2.57
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.57
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'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(3-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
CID 109429456
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 110918026
1-[2-(4-bromophenoxy)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432241
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 109428335
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111181207
1-[3-[(4-methoxyphenyl)methoxy]propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217564
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136419
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 109429588
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408984

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine (CID 109430757) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine is C/N=C(/NCCCOCc1ccc(OC)cc1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine?
The InChIKey is QJYKWAUVHZQPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-14-15(2)26-18(23-14)12-22-19(20-3)21-10-5-11-25-13-16-6-8-17(24-4)9-7-16/h6-9H,5,10-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine has a molecular weight of 360.46 g/mol, XLogP of 2.57, 9 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-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine is sourced from PubChem (CID 109430757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).