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

C20H24N4O3S — CID 111679312

IUPAC1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C20H24N4O3S/c1-14(27-17-7-4-6-16(10-17)25-3)11-22-20(21-2)23-12-15-13-26-19(24-15)18-8-5-9-28-18/h4-10,13-14H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeySUXQQDJPMZVZRK-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.54
Rot. Bonds8

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

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111679312) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111679312
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C20H24N4O3S/c1-14(27-17-7-4-6-16(10-17)25-3)11-22-20(21-2)23-12-15-13-26-19(24-15)18-8-5-9-28-18/h4-10,13-14H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeySUXQQDJPMZVZRK-UHFFFAOYSA-N
XLogP3.54
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111679864
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111686512
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111680080
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111673513
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111679162
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111622004
1-(2-methoxyethyl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940049
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
1-butan-2-yl-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110943843
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111678935
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111679205
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678973

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (CID 111679312) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2cccs2)n1)NCC(C)Oc1cccc(OC)c1.
What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is SUXQQDJPMZVZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14(27-17-7-4-6-16(10-17)25-3)11-22-20(21-2)23-12-15-13-26-19(24-15)18-8-5-9-28-18/h4-10,13-14H,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 400.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111679312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).