1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C19H35N3O3 — CID 111756342

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCCO1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C19H35N3O3/c1-4-20-18(21-9-6-10-23-13-14-7-5-11-24-14)22-16-15-8-12-25-17(15)19(16,2)3/h14-17H,4-13H2,1-3H3,(H2,20,21,22)
InChIKeyDQUDJJXHYMNYRK-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.94
Rot. Bonds8

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111756342) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111756342
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCCO1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C19H35N3O3/c1-4-20-18(21-9-6-10-23-13-14-7-5-11-24-14)22-16-15-8-12-25-17(15)19(16,2)3/h14-17H,4-13H2,1-3H3,(H2,20,21,22)
InChIKeyDQUDJJXHYMNYRK-UHFFFAOYSA-N
XLogP1.94
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.94
H-Bond Donors ≤ 52
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-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392952
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111756330
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111755861
1-cyclopentyl-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111779625
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393459
2-(3-butoxypropyl)-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391861
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 119145824
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316586
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111756342) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCCO1)NC1C2CCOC2C1(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is DQUDJJXHYMNYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-4-20-18(21-9-6-10-23-13-14-7-5-11-24-14)22-16-15-8-12-25-17(15)19(16,2)3/h14-17H,4-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 353.51 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111756342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).