2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine

C18H40N4O — CID 111944857

IUPAC2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCCCOCC
InChIInChI=1S/C18H40N4O/c1-5-19-18(21-15-11-13-17-23-6-2)20-14-10-8-7-9-12-16-22(3)4/h5-17H2,1-4H3,(H2,19,20,21)
InChIKeyRHEJKJFOZYJUPW-UHFFFAOYSA-N
MW328.55 g/mol
LogP2.87
Rot. Bonds15

About 2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine

2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111944857) has the molecular formula C18H40N4O and a molecular weight of 328.55 g/mol. Its IUPAC name is 2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111944857
Molecular FormulaC18H40N4O
Molecular Weight328.55 g/mol
Exact Mass328.32
IUPAC Name2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCCCCN(C)C)NCCCCOCC
InChIInChI=1S/C18H40N4O/c1-5-19-18(21-15-11-13-17-23-6-2)20-14-10-8-7-9-12-16-22(3)4/h5-17H2,1-4H3,(H2,19,20,21)
InChIKeyRHEJKJFOZYJUPW-UHFFFAOYSA-N
XLogP2.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 52.87
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-(2-ethoxyethyl)-3-ethylguanidine
CID 111895753
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
2-(3-ethoxypropyl)-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111222196
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
1-[3-(dimethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406491
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970954
2-(4-ethoxybutyl)-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652936
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644682
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine (CID 111944857) is 2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\CCCCCCCN(C)C)NCCCCOCC.
What is the InChIKey of 2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is RHEJKJFOZYJUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4O/c1-5-19-18(21-15-11-13-17-23-6-2)20-14-10-8-7-9-12-16-22(3)4/h5-17H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 328.55 g/mol, XLogP of 2.87, 15 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-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111944857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).