8-(diethylamino)octyl 3,4,5-trimethoxybenzoate

C22H37NO5 — CID 5494

IUPAC8-(diethylamino)octyl 3,4,5-trimethoxybenzoate
SMILESCCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3
InChIKeyIBQMHBGFMLHHLE-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.55
Rot. Bonds15

About 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate

8-(diethylamino)octyl 3,4,5-trimethoxybenzoate (PubChem CID 5494) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name8-(diethylamino)octyl 3,4,5-trimethoxybenzoate
PubChem CID5494
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name8-(diethylamino)octyl 3,4,5-trimethoxybenzoate
SMILESCCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3
InChIKeyIBQMHBGFMLHHLE-UHFFFAOYSA-N
XLogP4.55
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate (CID 5494) is 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate is CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate?
The InChIKey is IBQMHBGFMLHHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3.
What are the key properties of 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate?
8-(diethylamino)octyl 3,4,5-trimethoxybenzoate has a molecular weight of 395.54 g/mol, XLogP of 4.55, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).