2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine

C12H25N3O2 — CID 122097385

IUPAC2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine
SMILESCOC1COCCC1CN=C(N(C)C)N(C)C
InChIInChI=1S/C12H25N3O2/c1-14(2)12(15(3)4)13-8-10-6-7-17-9-11(10)16-5/h10-11H,6-9H2,1-5H3
InChIKeyKWVGPWTZKQTSDP-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.52
Rot. Bonds3

About 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine

2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine (PubChem CID 122097385) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine
PubChem CID122097385
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine
SMILESCOC1COCCC1CN=C(N(C)C)N(C)C
InChIInChI=1S/C12H25N3O2/c1-14(2)12(15(3)4)13-8-10-6-7-17-9-11(10)16-5/h10-11H,6-9H2,1-5H3
InChIKeyKWVGPWTZKQTSDP-UHFFFAOYSA-N
XLogP0.52
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine (CID 122097385) is 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine is COC1COCCC1CN=C(N(C)C)N(C)C.
What is the InChIKey of 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is KWVGPWTZKQTSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-14(2)12(15(3)4)13-8-10-6-7-17-9-11(10)16-5/h10-11H,6-9H2,1-5H3.
What are the key properties of 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine?
2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 243.35 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyoxan-4-yl)methyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 122097385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).