diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate

C20H29NO6 — CID 19075883

IUPACdiethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate
SMILESCCOC(=O)C(CCCCCCN)(OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H29NO6/c1-3-25-18(23)20(19(24)26-4-2,14-10-5-6-11-15-21)27-17(22)16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15,21H2,1-2H3
InChIKeyGJXNVHCMUATXQA-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.62
Rot. Bonds12

About diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate

diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate (PubChem CID 19075883) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate.

Molecular Properties

Compound Namediethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate
PubChem CID19075883
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namediethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate
SMILESCCOC(=O)C(CCCCCCN)(OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H29NO6/c1-3-25-18(23)20(19(24)26-4-2,14-10-5-6-11-15-21)27-17(22)16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15,21H2,1-2H3
InChIKeyGJXNVHCMUATXQA-UHFFFAOYSA-N
XLogP2.62
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate?
The IUPAC name of diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate (CID 19075883) is diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate.
What is the SMILES notation for diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate?
The canonical SMILES for diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate is CCOC(=O)C(CCCCCCN)(OC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate?
The InChIKey is GJXNVHCMUATXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-3-25-18(23)20(19(24)26-4-2,14-10-5-6-11-15-21)27-17(22)16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15,21H2,1-2H3.
What are the key properties of diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate?
diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate has a molecular weight of 379.45 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-aminohexyl)-2-benzoyloxypropanedioate is sourced from PubChem (CID 19075883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).