2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine

C20H31N3O — CID 109393476

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCC1=CCOCC1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C20H31N3O/c1-4-21-20(22-9-5-18-7-11-24-12-8-18)23-10-6-19-14-16(2)13-17(3)15-19/h7,13-15H,4-6,8-12H2,1-3H3,(H2,21,22,23)
InChIKeyHFXUYFZLEFRFRA-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.14
Rot. Bonds7

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine (PubChem CID 109393476) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
PubChem CID109393476
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCC1=CCOCC1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C20H31N3O/c1-4-21-20(22-9-5-18-7-11-24-12-8-18)23-10-6-19-14-16(2)13-17(3)15-19/h7,13-15H,4-6,8-12H2,1-3H3,(H2,21,22,23)
InChIKeyHFXUYFZLEFRFRA-UHFFFAOYSA-N
XLogP3.14
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.14
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 109392891
3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 109393412
3-[2-[[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109393537
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109396455
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109392454
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 109396698
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109392453
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111649682
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109396568
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109393270
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 109392523

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine (CID 109393476) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine is CCN/C(=N\CCC1=CCOCC1)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine?
The InChIKey is HFXUYFZLEFRFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-4-21-20(22-9-5-18-7-11-24-12-8-18)23-10-6-19-14-16(2)13-17(3)15-19/h7,13-15H,4-6,8-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine has a molecular weight of 329.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 109393476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).