1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

C17H31N3O2S — CID 111693170

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(C)s1)NCC
InChIInChI=1S/C17H31N3O2S/c1-4-6-10-21-12-13-22-11-9-19-17(18-5-2)20-14-16-8-7-15(3)23-16/h7-8H,4-6,9-14H2,1-3H3,(H2,18,19,20)
InChIKeyHFRFRRXYMFSKLI-UHFFFAOYSA-N
MW341.52 g/mol
LogP2.94
Rot. Bonds12

About 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111693170) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111693170
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(C)s1)NCC
InChIInChI=1S/C17H31N3O2S/c1-4-6-10-21-12-13-22-11-9-19-17(18-5-2)20-14-16-8-7-15(3)23-16/h7-8H,4-6,9-14H2,1-3H3,(H2,18,19,20)
InChIKeyHFRFRRXYMFSKLI-UHFFFAOYSA-N
XLogP2.94
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 52.94
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-(2-butoxyethyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260334
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283
1-(2-cyclopropylethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111604695
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360023
1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472
tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111885899
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111693908
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898979
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898430
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953409

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111693170) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCCCOCCOCCN/C(=N/Cc1ccc(C)s1)NCC.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is HFRFRRXYMFSKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-4-6-10-21-12-13-22-11-9-19-17(18-5-2)20-14-16-8-7-15(3)23-16/h7-8H,4-6,9-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 341.52 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111693170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).