2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate

C17H28N2O7 — CID 20659320

IUPAC2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCN(CC)CC
InChIInChI=1S/C17H28N2O7/c1-4-15(21)25-11-12-26-16(22)8-7-14(20)18-13-17(23)24-10-9-19(5-2)6-3/h4H,1,5-13H2,2-3H3,(H,18,20)
InChIKeyOQCBRMQWDGZNSD-UHFFFAOYSA-N
MW372.42 g/mol
LogP0.04
Rot. Bonds14

About 2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate

2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20659320) has the molecular formula C17H28N2O7 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20659320
Molecular FormulaC17H28N2O7
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Name2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCN(CC)CC
InChIInChI=1S/C17H28N2O7/c1-4-15(21)25-11-12-26-16(22)8-7-14(20)18-13-17(23)24-10-9-19(5-2)6-3/h4H,1,5-13H2,2-3H3,(H,18,20)
InChIKeyOQCBRMQWDGZNSD-UHFFFAOYSA-N
XLogP0.04
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 20659320) is 2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate is C=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCN(CC)CC.
What is the InChIKey of 2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is OQCBRMQWDGZNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O7/c1-4-15(21)25-11-12-26-16(22)8-7-14(20)18-13-17(23)24-10-9-19(5-2)6-3/h4H,1,5-13H2,2-3H3,(H,18,20).
What are the key properties of 2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 372.42 g/mol, XLogP of 0.04, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20659320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).