2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine

C14H23N3O — CID 110925664

IUPAC2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cccc(OCC)c1)NCC
InChIInChI=1S/C14H23N3O/c1-4-15-14(16-5-2)17-11-12-8-7-9-13(10-12)18-6-3/h7-10H,4-6,11H2,1-3H3,(H2,15,16,17)
InChIKeyULUZCMFUWVYRHG-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.16
Rot. Bonds6

About 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine

2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine (PubChem CID 110925664) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
PubChem CID110925664
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cccc(OCC)c1)NCC
InChIInChI=1S/C14H23N3O/c1-4-15-14(16-5-2)17-11-12-8-7-9-13(10-12)18-6-3/h7-10H,4-6,11H2,1-3H3,(H2,15,16,17)
InChIKeyULUZCMFUWVYRHG-UHFFFAOYSA-N
XLogP2.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
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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Related Compounds

2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170817
1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111944362
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-[2-(2-butoxyethoxy)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111693614
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665453
4-[[[N'-[(3-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873861
1-[(3-ethoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939352
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878964
2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895789
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine (CID 110925664) is 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine is CCNC(=NCc1cccc(OCC)c1)NCC.
What is the InChIKey of 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine?
The InChIKey is ULUZCMFUWVYRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-15-14(16-5-2)17-11-12-8-7-9-13(10-12)18-6-3/h7-10H,4-6,11H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine?
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine has a molecular weight of 249.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine is sourced from PubChem (CID 110925664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).