1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

C18H34N4OS — CID 111971826

IUPAC1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCc1nc(C)cs1)NCCOCCC(C)C
InChIInChI=1S/C18H34N4OS/c1-5-19-18(21-11-13-23-12-9-15(2)3)20-10-7-6-8-17-22-16(4)14-24-17/h14-15H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyWJUUPBBUSUFWQS-UHFFFAOYSA-N
MW354.56 g/mol
LogP3.39
Rot. Bonds12

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

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (PubChem CID 111971826) has the molecular formula C18H34N4OS and a molecular weight of 354.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
PubChem CID111971826
Molecular FormulaC18H34N4OS
Molecular Weight354.56 g/mol
Exact Mass354.25
IUPAC Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCc1nc(C)cs1)NCCOCCC(C)C
InChIInChI=1S/C18H34N4OS/c1-5-19-18(21-11-13-23-12-9-15(2)3)20-10-7-6-8-17-22-16(4)14-24-17/h14-15H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyWJUUPBBUSUFWQS-UHFFFAOYSA-N
XLogP3.39
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 53.39
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-3-(4-methylpentyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111943351
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111693554
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111401890
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111248397
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111406102
1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111136423
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111002195
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111651513
1-(3-methylbutyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098770
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (CID 111971826) is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is CCN/C(=N\CCCCc1nc(C)cs1)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The InChIKey is WJUUPBBUSUFWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4OS/c1-5-19-18(21-11-13-23-12-9-15(2)3)20-10-7-6-8-17-22-16(4)14-24-17/h14-15H,5-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine has a molecular weight of 354.56 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111971826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).