1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine

C16H29N5O2 — CID 111646738

IUPAC1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCn1cccn1
InChIInChI=1S/C16H29N5O2/c1-2-17-16(19-8-10-21-9-3-7-20-21)18-6-4-11-22-13-15-5-12-23-14-15/h3,7,9,15H,2,4-6,8,10-14H2,1H3,(H2,17,18,19)
InChIKeyRQRQXEQFFHYQHE-UHFFFAOYSA-N
MW323.44 g/mol
LogP0.88
Rot. Bonds10

About 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine

1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine (PubChem CID 111646738) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
PubChem CID111646738
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCn1cccn1
InChIInChI=1S/C16H29N5O2/c1-2-17-16(19-8-10-21-9-3-7-20-21)18-6-4-11-22-13-15-5-12-23-14-15/h3,7,9,15H,2,4-6,8,10-14H2,1H3,(H2,17,18,19)
InChIKeyRQRQXEQFFHYQHE-UHFFFAOYSA-N
XLogP0.88
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.88
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-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111646364
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
1-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647254
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645470
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645479
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646328
1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646379
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648150
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111647744
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647240

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine (CID 111646738) is 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine is CCN/C(=N\CCCOCC1CCOC1)NCCn1cccn1.
What is the InChIKey of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine?
The InChIKey is RQRQXEQFFHYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-2-17-16(19-8-10-21-9-3-7-20-21)18-6-4-11-22-13-15-5-12-23-14-15/h3,7,9,15H,2,4-6,8,10-14H2,1H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine?
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine has a molecular weight of 323.44 g/mol, XLogP of 0.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine is sourced from PubChem (CID 111646738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).