1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

C20H30N4OS — CID 111934073

IUPAC1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\NCC)NCCc1csc(C)n1
InChIInChI=1S/C20H30N4OS/c1-4-12-25-14-18-9-7-6-8-17(18)13-23-20(21-5-2)22-11-10-19-15-26-16(3)24-19/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,22,23)
InChIKeyRGWBXGGFENIWOG-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.68
Rot. Bonds10

About 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 111934073) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID111934073
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\NCC)NCCc1csc(C)n1
InChIInChI=1S/C20H30N4OS/c1-4-12-25-14-18-9-7-6-8-17(18)13-23-20(21-5-2)22-11-10-19-15-26-16(3)24-19/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,22,23)
InChIKeyRGWBXGGFENIWOG-UHFFFAOYSA-N
XLogP3.68
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111690906
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111932601
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111933258
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111580521
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111399983
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111932667
1-ethyl-2-(1H-indol-2-ylmethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933082

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 111934073) is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1C/N=C(\NCC)NCCc1csc(C)n1.
What is the InChIKey of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is RGWBXGGFENIWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-4-12-25-14-18-9-7-6-8-17(18)13-23-20(21-5-2)22-11-10-19-15-26-16(3)24-19/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111934073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).