1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine

C16H33N3O — CID 111828793

IUPAC1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CC1(C)COC1)NCC
InChIInChI=1S/C16H33N3O/c1-5-7-8-9-10-14(3)19-15(17-6-2)18-11-16(4)12-20-13-16/h14H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyGWLSLJSTPIFIDB-UHFFFAOYSA-N
MW283.46 g/mol
LogP2.94
Rot. Bonds9

About 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine

1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine (PubChem CID 111828793) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine
PubChem CID111828793
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/CC1(C)COC1)NCC
InChIInChI=1S/C16H33N3O/c1-5-7-8-9-10-14(3)19-15(17-6-2)18-11-16(4)12-20-13-16/h14H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyGWLSLJSTPIFIDB-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-ethyl-3-octan-2-yl-2-prop-2-ynylguanidine;hydroiodide
CID 111212968
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
1-ethyl-3-heptan-2-yl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111195780
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212512
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
CID 111212817
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111212987
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111195537
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-octan-2-ylguanidine
CID 111212645
1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111195433
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1-ethyl-3-octan-2-ylguanidine
CID 111500405

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine (CID 111828793) is 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/CC1(C)COC1)NCC.
What is the InChIKey of 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine?
The InChIKey is GWLSLJSTPIFIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-5-7-8-9-10-14(3)19-15(17-6-2)18-11-16(4)12-20-13-16/h14H,5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine?
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine has a molecular weight of 283.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111828793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).