2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate

C20H32N2O4 — CID 24841866

IUPAC2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(N)c1C(=O)OCCN(CC)CC
InChIInChI=1S/C20H32N2O4/c1-4-7-8-9-14-25-19(23)16-11-10-12-17(21)18(16)20(24)26-15-13-22(5-2)6-3/h10-12H,4-9,13-15,21H2,1-3H3
InChIKeyHMXBKPBVFQGWBE-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.50
Rot. Bonds12

About 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate

2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate (PubChem CID 24841866) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
PubChem CID24841866
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(N)c1C(=O)OCCN(CC)CC
InChIInChI=1S/C20H32N2O4/c1-4-7-8-9-14-25-19(23)16-11-10-12-17(21)18(16)20(24)26-15-13-22(5-2)6-3/h10-12H,4-9,13-15,21H2,1-3H3
InChIKeyHMXBKPBVFQGWBE-UHFFFAOYSA-N
XLogP3.50
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
CID 156583233
1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841851
bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
CID 71441917
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841871
1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
CID 156583221
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
CID 19247
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
bis[4-[ethyl(tetradecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953663
bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953212

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate (CID 24841866) is 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate is CCCCCCOC(=O)c1cccc(N)c1C(=O)OCCN(CC)CC.
What is the InChIKey of 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate?
The InChIKey is HMXBKPBVFQGWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-4-7-8-9-14-25-19(23)16-11-10-12-17(21)18(16)20(24)26-15-13-22(5-2)6-3/h10-12H,4-9,13-15,21H2,1-3H3.
What are the key properties of 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate?
2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate has a molecular weight of 364.49 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate is sourced from PubChem (CID 24841866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).