1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

C16H31N5O2 — CID 111406551

IUPAC1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1cn[nH]c1C)NCCCOCCOC
InChIInChI=1S/C16H31N5O2/c1-4-17-16(19-9-6-10-23-12-11-22-3)18-8-5-7-15-13-20-21-14(15)2/h13H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyAYAHHAZFRGQPMA-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.26
Rot. Bonds12

About 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (PubChem CID 111406551) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
PubChem CID111406551
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1cn[nH]c1C)NCCCOCCOC
InChIInChI=1S/C16H31N5O2/c1-4-17-16(19-9-6-10-23-12-11-22-3)18-8-5-7-15-13-20-21-14(15)2/h13H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyAYAHHAZFRGQPMA-UHFFFAOYSA-N
XLogP1.26
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.26
H-Bond Donors ≤ 53
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-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111693885
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111970997
1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111161896
1-ethyl-3-(4-methylpentyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111942624
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111198662
1-(4-cyclopentylbutyl)-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111609042
1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(2-phenylethyl)guanidine
CID 111135955
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111406102
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797919
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405972
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632752

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (CID 111406551) is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is CCN/C(=N\CCCc1cn[nH]c1C)NCCCOCCOC.
What is the InChIKey of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The InChIKey is AYAHHAZFRGQPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-4-17-16(19-9-6-10-23-12-11-22-3)18-8-5-7-15-13-20-21-14(15)2/h13H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19).
What are the key properties of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine has a molecular weight of 325.46 g/mol, XLogP of 1.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111406551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).