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

C16H26N2O7 — CID 20659315

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCN(C)C
InChIInChI=1S/C16H26N2O7/c1-12(2)16(22)25-10-9-24-14(20)6-5-13(19)17-11-15(21)23-8-7-18(3)4/h1,5-11H2,2-4H3,(H,17,19)
InChIKeyNMOGSMVUSALGAG-UHFFFAOYSA-N
MW358.39 g/mol
LogP-0.35
Rot. Bonds12

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

2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 20659315) has the molecular formula C16H26N2O7 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID20659315
Molecular FormulaC16H26N2O7
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCN(C)C
InChIInChI=1S/C16H26N2O7/c1-12(2)16(22)25-10-9-24-14(20)6-5-13(19)17-11-15(21)23-8-7-18(3)4/h1,5-11H2,2-4H3,(H,17,19)
InChIKeyNMOGSMVUSALGAG-UHFFFAOYSA-N
XLogP-0.35
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 5-0.35
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'}

Analyze 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 20659315) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCN(C)C.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is NMOGSMVUSALGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O7/c1-12(2)16(22)25-10-9-24-14(20)6-5-13(19)17-11-15(21)23-8-7-18(3)4/h1,5-11H2,2-4H3,(H,17,19).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 358.39 g/mol, XLogP of -0.35, 12 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-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 20659315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).