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

C16H31N5O2 — CID 111693908

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccnn1C)NCC
InChIInChI=1S/C16H31N5O2/c1-4-6-10-22-12-13-23-11-9-18-16(17-5-2)19-14-15-7-8-20-21(15)3/h7-8H,4-6,9-14H2,1-3H3,(H2,17,18,19)
InChIKeyGVWRJSHEKBTHBJ-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.31
Rot. Bonds12

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

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111693908) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111693908
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCCCOCCOCCN/C(=N/Cc1ccnn1C)NCC
InChIInChI=1S/C16H31N5O2/c1-4-6-10-22-12-13-23-11-9-18-16(17-5-2)19-14-15-7-8-20-21(15)3/h7-8H,4-6,9-14H2,1-3H3,(H2,17,18,19)
InChIKeyGVWRJSHEKBTHBJ-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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-(2-butoxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953409
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956491
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111576035
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111693755
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111954330
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694051
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111693908) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is CCCCOCCOCCN/C(=N/Cc1ccnn1C)NCC.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is GVWRJSHEKBTHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-4-6-10-22-12-13-23-11-9-18-16(17-5-2)19-14-15-7-8-20-21(15)3/h7-8H,4-6,9-14H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 325.46 g/mol, XLogP of 1.31, 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]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111693908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).