2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine

C16H36N4O — CID 111895753

IUPAC2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCOCC
InChIInChI=1S/C16H36N4O/c1-5-17-16(19-13-15-21-6-2)18-12-10-8-7-9-11-14-20(3)4/h5-15H2,1-4H3,(H2,17,18,19)
InChIKeyMXTJEEVEMMAZCC-UHFFFAOYSA-N
MW300.49 g/mol
LogP2.09
Rot. Bonds13

About 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine

2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine (PubChem CID 111895753) has the molecular formula C16H36N4O and a molecular weight of 300.49 g/mol. Its IUPAC name is 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine
PubChem CID111895753
Molecular FormulaC16H36N4O
Molecular Weight300.49 g/mol
Exact Mass300.29
IUPAC Name2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCOCC
InChIInChI=1S/C16H36N4O/c1-5-17-16(19-13-15-21-6-2)18-12-10-8-7-9-11-14-20(3)4/h5-15H2,1-4H3,(H2,17,18,19)
InChIKeyMXTJEEVEMMAZCC-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944857
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970954
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
2-[3-(diethylamino)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897154
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
2-(3-ethoxypropyl)-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111222196
1-(2-aminoethyl)-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 162471610
1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111150960

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The IUPAC name of 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine (CID 111895753) is 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The canonical SMILES for 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine is CCN/C(=N\CCCCCCCN(C)C)NCCOCC.
What is the InChIKey of 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The InChIKey is MXTJEEVEMMAZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O/c1-5-17-16(19-13-15-21-6-2)18-12-10-8-7-9-11-14-20(3)4/h5-15H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine has a molecular weight of 300.49 g/mol, XLogP of 2.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine is sourced from PubChem (CID 111895753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).