1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C16H31N5O2 — CID 111693992

IUPAC1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCCCOCCOCCN/C(=N\C)NCCc1cnn(C)c1
InChIInChI=1S/C16H31N5O2/c1-4-5-9-22-11-12-23-10-8-19-16(17-2)18-7-6-15-13-20-21(3)14-15/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyDYCGDBSSPFLYTB-UHFFFAOYSA-N
MW325.46 g/mol
LogP0.96
Rot. Bonds12

About 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111693992) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111693992
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCCCOCCOCCN/C(=N\C)NCCc1cnn(C)c1
InChIInChI=1S/C16H31N5O2/c1-4-5-9-22-11-12-23-10-8-19-16(17-2)18-7-6-15-13-20-21(3)14-15/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyDYCGDBSSPFLYTB-UHFFFAOYSA-N
XLogP0.96
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-butoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111240824
1-(3-methoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110975668
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111693755
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111401466
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111410401
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111277800
2-methyl-1-(4-methylpentyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111943595
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135104
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111692925
1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111196648
1-(2-butoxyethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229636

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111693992) is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is CCCCOCCOCCN/C(=N\C)NCCc1cnn(C)c1.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is DYCGDBSSPFLYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-4-5-9-22-11-12-23-10-8-19-16(17-2)18-7-6-15-13-20-21(3)14-15/h13-14H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 325.46 g/mol, XLogP of 0.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111693992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).