ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate

C14H28N2O4 — CID 176964187

IUPACethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCOCCNC(C)CC
InChIInChI=1S/C14H28N2O4/c1-4-12(3)15-8-10-19-11-9-16-13(17)6-7-14(18)20-5-2/h12,15H,4-11H2,1-3H3,(H,16,17)
InChIKeyBQLARNXLRXONMI-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.85
Rot. Bonds12

About ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate

ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate (PubChem CID 176964187) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate
PubChem CID176964187
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Nameethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCOCCNC(C)CC
InChIInChI=1S/C14H28N2O4/c1-4-12(3)15-8-10-19-11-9-16-13(17)6-7-14(18)20-5-2/h12,15H,4-11H2,1-3H3,(H,16,17)
InChIKeyBQLARNXLRXONMI-UHFFFAOYSA-N
XLogP0.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
CID 103082388
2-(butan-2-ylamino)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]acetamide
CID 155446032
N-[2-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]ethyl]-2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]acetamide
CID 162749903
2-[2-[2-(butan-2-ylamino)ethoxy]ethoxy]-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]acetamide
CID 170116833
ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
CID 61149555
N-[2-(2-ethoxyethoxy)ethyl]butan-2-amine
CID 62565963
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
ethyl 3-(2-but-3-enoxyethylamino)butanoate
CID 106401724
ethyl 4-(2-cyclopentyloxyethylamino)-4-oxobutanoate
CID 61150779
ethyl 4-(2-methoxypropylamino)-4-oxobutanoate
CID 102694605
4-methyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 171803932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate (CID 176964187) is ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCCOCCNC(C)CC.
What is the InChIKey of ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate?
The InChIKey is BQLARNXLRXONMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-4-12(3)15-8-10-19-11-9-16-13(17)6-7-14(18)20-5-2/h12,15H,4-11H2,1-3H3,(H,16,17).
What are the key properties of ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate?
ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate has a molecular weight of 288.39 g/mol, XLogP of 0.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(butan-2-ylamino)ethoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 176964187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).