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

C20H24N4O2S — CID 111686512

IUPAC2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C20H24N4O2S/c1-14-7-4-5-8-17(14)26-15(2)11-22-20(21-3)23-12-16-13-25-19(24-16)18-9-6-10-27-18/h4-10,13,15H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyPVFKTWKLNRTMDD-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.84
Rot. Bonds7

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

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111686512) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111686512
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2cccs2)n1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C20H24N4O2S/c1-14-7-4-5-8-17(14)26-15(2)11-22-20(21-3)23-12-16-13-25-19(24-16)18-9-6-10-27-18/h4-10,13,15H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyPVFKTWKLNRTMDD-UHFFFAOYSA-N
XLogP3.84
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.84
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

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111679312
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111622004
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111673513
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-methoxyethyl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940049
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503360
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111402697
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111686216
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111503189
2-methyl-1-(2-methylcyclopropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111960945
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111679864

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (CID 111686512) is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2cccs2)n1)NCC(C)Oc1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is PVFKTWKLNRTMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14-7-4-5-8-17(14)26-15(2)11-22-20(21-3)23-12-16-13-25-19(24-16)18-9-6-10-27-18/h4-10,13,15H,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 384.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111686512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).