2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine

C13H21N3O — CID 525247

IUPAC2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine
SMILESCCOc1ccc(N=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C13H21N3O/c1-6-17-12-9-7-11(8-10-12)14-13(15(2)3)16(4)5/h7-10H,6H2,1-5H3
InChIKeyHBZBTDXIKBUTFJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.20
Rot. Bonds3

About 2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine

2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine (PubChem CID 525247) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine
PubChem CID525247
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine
SMILESCCOc1ccc(N=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C13H21N3O/c1-6-17-12-9-7-11(8-10-12)14-13(15(2)3)16(4)5/h7-10H,6H2,1-5H3
InChIKeyHBZBTDXIKBUTFJ-UHFFFAOYSA-N
XLogP2.20
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine (CID 525247) is 2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine is CCOc1ccc(N=C(N(C)C)N(C)C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine?
The InChIKey is HBZBTDXIKBUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-6-17-12-9-7-11(8-10-12)14-13(15(2)3)16(4)5/h7-10H,6H2,1-5H3.
What are the key properties of 2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine?
2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine has a molecular weight of 235.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 525247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).