1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine

C24H30N4O3 — CID 111680080

IUPAC1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C24H30N4O3/c1-17-8-10-19(11-9-17)23-28-20(16-30-23)12-13-26-24(25-3)27-15-18(2)31-22-7-5-6-21(14-22)29-4/h5-11,14,16,18H,12-13,15H2,1-4H3,(H2,25,26,27)
InChIKeyOHWQFKBBELPZNZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.83
Rot. Bonds9

About 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine (PubChem CID 111680080) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
PubChem CID111680080
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C24H30N4O3/c1-17-8-10-19(11-9-17)23-28-20(16-30-23)12-13-26-24(25-3)27-15-18(2)31-22-7-5-6-21(14-22)29-4/h5-11,14,16,18H,12-13,15H2,1-4H3,(H2,25,26,27)
InChIKeyOHWQFKBBELPZNZ-UHFFFAOYSA-N
XLogP3.83
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.83
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'}

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Related Compounds

2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111680055
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111679312
1-[2-(3-methoxyphenoxy)propyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111678891
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111679819
1-(2-methoxyethyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 110941344
3-methoxy-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 146122399
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111249998
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249629
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404389
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111679162

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine (CID 111680080) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine is C/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCC(C)Oc1cccc(OC)c1.
What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The InChIKey is OHWQFKBBELPZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-8-10-19(11-9-17)23-28-20(16-30-23)12-13-26-24(25-3)27-15-18(2)31-22-7-5-6-21(14-22)29-4/h5-11,14,16,18H,12-13,15H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine has a molecular weight of 422.53 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 111680080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).