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

C26H44N2O4 — CID 156583233

IUPAC1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1c(N)cccc1C(=O)OCCN(CC)CC
InChIInChI=1S/C26H44N2O4/c1-4-7-8-9-10-11-12-13-14-15-20-31-26(30)24-22(17-16-18-23(24)27)25(29)32-21-19-28(5-2)6-3/h16-18H,4-15,19-21,27H2,1-3H3
InChIKeyYFVQZUQTTWXYEX-UHFFFAOYSA-N
MW448.65 g/mol
LogP5.85
Rot. Bonds18

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

1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate (PubChem CID 156583233) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
PubChem CID156583233
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Name1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1c(N)cccc1C(=O)OCCN(CC)CC
InChIInChI=1S/C26H44N2O4/c1-4-7-8-9-10-11-12-13-14-15-20-31-26(30)24-22(17-16-18-23(24)27)25(29)32-21-19-28(5-2)6-3/h16-18H,4-15,19-21,27H2,1-3H3
InChIKeyYFVQZUQTTWXYEX-UHFFFAOYSA-N
XLogP5.85
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.85
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

2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
CID 24841866
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
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
bis[4-[ethyl(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
bis[4-[ethyl(tetradecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953663

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate (CID 156583233) is 1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)c1c(N)cccc1C(=O)OCCN(CC)CC.
What is the InChIKey of 1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate?
The InChIKey is YFVQZUQTTWXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-4-7-8-9-10-11-12-13-14-15-20-31-26(30)24-22(17-16-18-23(24)27)25(29)32-21-19-28(5-2)6-3/h16-18H,4-15,19-21,27H2,1-3H3.
What are the key properties of 1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate?
1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate has a molecular weight of 448.65 g/mol, XLogP of 5.85, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate is sourced from PubChem (CID 156583233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).