2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C13H27N3O — CID 109383682

IUPAC2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCCC/N=C(\NCC)N(C)CC1CCOC1
InChIInChI=1S/C13H27N3O/c1-4-6-8-15-13(14-5-2)16(3)10-12-7-9-17-11-12/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyYAYIAUILSSVWPI-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.72
Rot. Bonds6

About 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109383682) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109383682
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCCC/N=C(\NCC)N(C)CC1CCOC1
InChIInChI=1S/C13H27N3O/c1-4-6-8-15-13(14-5-2)16(3)10-12-7-9-17-11-12/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyYAYIAUILSSVWPI-UHFFFAOYSA-N
XLogP1.72
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382682
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382726
3-ethyl-2-[4-(2-methoxyethoxy)butyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386877
methyl 5-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]pentanoate
CID 109386347
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386932
3-ethyl-2-[(4-ethylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386185
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109383682) is 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCCC/N=C(\NCC)N(C)CC1CCOC1.
What is the InChIKey of 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is YAYIAUILSSVWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-4-6-8-15-13(14-5-2)16(3)10-12-7-9-17-11-12/h12H,4-11H2,1-3H3,(H,14,15).
What are the key properties of 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109383682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).