2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate

C15H26N2O6 — CID 20659270

IUPAC2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
SMILESC=CC(=O)OCCNC(=O)OCCC(=O)OCCN(CC)CC
InChIInChI=1S/C15H26N2O6/c1-4-13(18)21-11-8-16-15(20)23-10-7-14(19)22-12-9-17(5-2)6-3/h4H,1,5-12H2,2-3H3,(H,16,20)
InChIKeyPBJAUWRDTROVSA-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.72
Rot. Bonds12

About 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate

2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate (PubChem CID 20659270) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
PubChem CID20659270
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate
SMILESC=CC(=O)OCCNC(=O)OCCC(=O)OCCN(CC)CC
InChIInChI=1S/C15H26N2O6/c1-4-13(18)21-11-8-16-15(20)23-10-7-14(19)22-12-9-17(5-2)6-3/h4H,1,5-12H2,2-3H3,(H,16,20)
InChIKeyPBJAUWRDTROVSA-UHFFFAOYSA-N
XLogP0.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.72
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The IUPAC name of 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate (CID 20659270) is 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The canonical SMILES for 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate is C=CC(=O)OCCNC(=O)OCCC(=O)OCCN(CC)CC.
What is the InChIKey of 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
The InChIKey is PBJAUWRDTROVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-4-13(18)21-11-8-16-15(20)23-10-7-14(19)22-12-9-17(5-2)6-3/h4H,1,5-12H2,2-3H3,(H,16,20).
What are the key properties of 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate?
2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate has a molecular weight of 330.38 g/mol, XLogP of 0.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-(2-prop-2-enoyloxyethylcarbamoyloxy)propanoate is sourced from PubChem (CID 20659270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).