ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate

C13H26N2O3 — CID 60720402

IUPACethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNC(C)C(=O)N(CC)CC
InChIInChI=1S/C13H26N2O3/c1-5-15(6-2)13(17)11(4)14-10-8-9-12(16)18-7-3/h11,14H,5-10H2,1-4H3
InChIKeyXXFNIBYUAHTIQY-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.18
Rot. Bonds9

About ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate

ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate (PubChem CID 60720402) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate
PubChem CID60720402
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNC(C)C(=O)N(CC)CC
InChIInChI=1S/C13H26N2O3/c1-5-15(6-2)13(17)11(4)14-10-8-9-12(16)18-7-3/h11,14H,5-10H2,1-4H3
InChIKeyXXFNIBYUAHTIQY-UHFFFAOYSA-N
XLogP1.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoic acid
CID 43473350
ethyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671956
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671920
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
N,N-diethyl-2-(3-fluoropropylamino)propanamide
CID 115731800
ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60677364
ethyl 4-[[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]butanoate
CID 95358497
methyl 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]butanoate
CID 103108728
N,N-diethyl-2-[3-(2-hydroxyethoxy)propylamino]propanamide
CID 114171795
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
methyl 2-[(3-ethoxy-3-oxopropyl)amino]propanoate
CID 61499632

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate (CID 60720402) is ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate is CCOC(=O)CCCNC(C)C(=O)N(CC)CC.
What is the InChIKey of ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate?
The InChIKey is XXFNIBYUAHTIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-15(6-2)13(17)11(4)14-10-8-9-12(16)18-7-3/h11,14H,5-10H2,1-4H3.
What are the key properties of ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate?
ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate has a molecular weight of 258.36 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate is sourced from PubChem (CID 60720402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).