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

C20H33N3O4 — CID 71441917

IUPACbis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
SMILESCCN(CC)CCOC(=O)c1cccc(N)c1C(=O)OCCN(CC)CC
InChIInChI=1S/C20H33N3O4/c1-5-22(6-2)12-14-26-19(24)16-10-9-11-17(21)18(16)20(25)27-15-13-23(7-3)8-4/h9-11H,5-8,12-15,21H2,1-4H3
InChIKeyCHHUAEPXZZSSOJ-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.27
Rot. Bonds12

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

bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate (PubChem CID 71441917) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
PubChem CID71441917
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Namebis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate
SMILESCCN(CC)CCOC(=O)c1cccc(N)c1C(=O)OCCN(CC)CC
InChIInChI=1S/C20H33N3O4/c1-5-22(6-2)12-14-26-19(24)16-10-9-11-17(21)18(16)20(25)27-15-13-23(7-3)8-4/h9-11H,5-8,12-15,21H2,1-4H3
InChIKeyCHHUAEPXZZSSOJ-UHFFFAOYSA-N
XLogP2.27
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 2-O-[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841851
2-O-[2-(diethylamino)ethyl] 1-O-hexyl 3-aminobenzene-1,2-dicarboxylate
CID 24841866
1-O-[2-(diethylamino)ethyl] 2-O-dodecyl 3-aminobenzene-1,2-dicarboxylate
CID 156583233
2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841871
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
CID 19247
1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
CID 156583221
2-(diethylamino)ethyl 2-amino-3-butylbenzoate
CID 174487618
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
2-(diethylamino)ethyl 2-(2-oxopropyl)benzoate;hydrochloride
CID 159121513
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
[2-[2-(diethylamino)ethoxycarbonyl]phenyl] 2-hydroxybenzoate;hydrochloride
CID 168984736
2-(diethylamino)ethyl 2-ethylsulfanyl-6-methylbenzoate
CID 13478112

Frequently Asked Questions

What is the IUPAC name of bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate?
The IUPAC name of bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate (CID 71441917) is bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate?
The canonical SMILES for bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate is CCN(CC)CCOC(=O)c1cccc(N)c1C(=O)OCCN(CC)CC.
What is the InChIKey of bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate?
The InChIKey is CHHUAEPXZZSSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-5-22(6-2)12-14-26-19(24)16-10-9-11-17(21)18(16)20(25)27-15-13-23(7-3)8-4/h9-11H,5-8,12-15,21H2,1-4H3.
What are the key properties of bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate?
bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate has a molecular weight of 379.50 g/mol, XLogP of 2.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(diethylamino)ethyl] 3-aminobenzene-1,2-dicarboxylate is sourced from PubChem (CID 71441917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).