1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C13H27N3O2 — CID 111035992

IUPAC1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN(CC)/C(N)=N/CCCOCC1CCCO1
InChIInChI=1S/C13H27N3O2/c1-3-16(4-2)13(14)15-8-6-9-17-11-12-7-5-10-18-12/h12H,3-11H2,1-2H3,(H2,14,15)
InChIKeyHOBUPUCRLXAKFG-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.23
Rot. Bonds8

About 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111035992) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111035992
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN(CC)/C(N)=N/CCCOCC1CCCO1
InChIInChI=1S/C13H27N3O2/c1-3-16(4-2)13(14)15-8-6-9-17-11-12-7-5-10-18-12/h12H,3-11H2,1-2H3,(H2,14,15)
InChIKeyHOBUPUCRLXAKFG-UHFFFAOYSA-N
XLogP1.23
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 110029628
1,1,3,3-tetramethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036016
1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035993
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
ethyl 4-[[N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036020
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057684
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111035992) is 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN(CC)/C(N)=N/CCCOCC1CCCO1.
What is the InChIKey of 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is HOBUPUCRLXAKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-3-16(4-2)13(14)15-8-6-9-17-11-12-7-5-10-18-12/h12H,3-11H2,1-2H3,(H2,14,15).
What are the key properties of 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 257.38 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111035992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).