1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine

C20H30N4O2S — CID 111679950

IUPAC1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCC(C)Oc2cccc(OC)c2)sc1C
InChIInChI=1S/C20H30N4O2S/c1-6-18-15(3)27-19(24-18)10-11-22-20(21-4)23-13-14(2)26-17-9-7-8-16(12-17)25-5/h7-9,12,14H,6,10-11,13H2,1-5H3,(H2,21,22,23)
InChIKeyGJVDVNGUUKQHBC-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.20
Rot. Bonds9

About 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine (PubChem CID 111679950) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
PubChem CID111679950
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCC(C)Oc2cccc(OC)c2)sc1C
InChIInChI=1S/C20H30N4O2S/c1-6-18-15(3)27-19(24-18)10-11-22-20(21-4)23-13-14(2)26-17-9-7-8-16(12-17)25-5/h7-9,12,14H,6,10-11,13H2,1-5H3,(H2,21,22,23)
InChIKeyGJVDVNGUUKQHBC-UHFFFAOYSA-N
XLogP3.20
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.20
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-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251597
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111679162
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182713
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-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404389
1-[2-(3-methoxyphenoxy)propyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111678891
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249537
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-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111680080
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111679205
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111357805

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine (CID 111679950) is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine is CCc1nc(CCN/C(=N\C)NCC(C)Oc2cccc(OC)c2)sc1C.
What is the InChIKey of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
The InChIKey is GJVDVNGUUKQHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-6-18-15(3)27-19(24-18)10-11-22-20(21-4)23-13-14(2)26-17-9-7-8-16(12-17)25-5/h7-9,12,14H,6,10-11,13H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine has a molecular weight of 390.55 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111679950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).