2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C16H28N2O6 — CID 20659269

IUPAC2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(=O)OCCN(CC)CC
InChIInChI=1S/C16H28N2O6/c1-5-18(6-2)9-12-22-14(19)7-10-24-16(21)17-8-11-23-15(20)13(3)4/h3,5-12H2,1-2,4H3,(H,17,21)
InChIKeyJOOXUKAUCHHIFE-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.11
Rot. Bonds12

About 2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 20659269) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID20659269
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(=O)OCCN(CC)CC
InChIInChI=1S/C16H28N2O6/c1-5-18(6-2)9-12-22-14(19)7-10-24-16(21)17-8-11-23-15(20)13(3)4/h3,5-12H2,1-2,4H3,(H,17,21)
InChIKeyJOOXUKAUCHHIFE-UHFFFAOYSA-N
XLogP1.11
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.11
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-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 20659269) is 2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCC(=O)OCCN(CC)CC.
What is the InChIKey of 2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is JOOXUKAUCHHIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-5-18(6-2)9-12-22-14(19)7-10-24-16(21)17-8-11-23-15(20)13(3)4/h3,5-12H2,1-2,4H3,(H,17,21).
What are the key properties of 2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 1.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20659269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).