2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate

C18H30N2O7 — CID 20659304

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCN(CC)CC
InChIInChI=1S/C18H30N2O7/c1-5-20(6-2)9-10-25-17(23)13-19-15(21)7-8-16(22)26-11-12-27-18(24)14(3)4/h3,5-13H2,1-2,4H3,(H,19,21)
InChIKeyFOPRFAYWOLQWEC-UHFFFAOYSA-N
MW386.45 g/mol
LogP0.43
Rot. Bonds14

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20659304) has the molecular formula C18H30N2O7 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20659304
Molecular FormulaC18H30N2O7
Molecular Weight386.45 g/mol
Exact Mass386.21
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCN(CC)CC
InChIInChI=1S/C18H30N2O7/c1-5-20(6-2)9-10-25-17(23)13-19-15(21)7-8-16(22)26-11-12-27-18(24)14(3)4/h3,5-13H2,1-2,4H3,(H,19,21)
InChIKeyFOPRFAYWOLQWEC-UHFFFAOYSA-N
XLogP0.43
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.43
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-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 20659304) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCN(CC)CC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is FOPRFAYWOLQWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O7/c1-5-20(6-2)9-10-25-17(23)13-19-15(21)7-8-16(22)26-11-12-27-18(24)14(3)4/h3,5-13H2,1-2,4H3,(H,19,21).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 386.45 g/mol, XLogP of 0.43, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20659304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).