ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate

C12H24N2O3 — CID 62013172

IUPACethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
SMILESCCCCNC(=O)CN(C)CCC(=O)OCC
InChIInChI=1S/C12H24N2O3/c1-4-6-8-13-11(15)10-14(3)9-7-12(16)17-5-2/h4-10H2,1-3H3,(H,13,15)
InChIKeyVKHJWQFATRZFAX-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.79
Rot. Bonds9

About ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate

ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate (PubChem CID 62013172) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
PubChem CID62013172
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nameethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
SMILESCCCCNC(=O)CN(C)CCC(=O)OCC
InChIInChI=1S/C12H24N2O3/c1-4-6-8-13-11(15)10-14(3)9-7-12(16)17-5-2/h4-10H2,1-3H3,(H,13,15)
InChIKeyVKHJWQFATRZFAX-UHFFFAOYSA-N
XLogP0.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.79
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-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
methyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62010683
ethyl 4-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
ethyl 2-[[2-(2-aminoethylamino)-2-oxoethyl]-methylamino]acetate
CID 63381111
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 3-[[3-(ethylamino)-3-oxopropyl]-methylamino]propanoate
CID 62326480
ethyl 3-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011450
methyl 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]propanoate
CID 62026967
ethyl 5-(butanoylamino)pentanoate
CID 131842627
2-[butyl(methyl)amino]-N-(2-methoxyethyl)acetamide
CID 108994026
2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid
CID 171721073

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate (CID 62013172) is ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate is CCCCNC(=O)CN(C)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate?
The InChIKey is VKHJWQFATRZFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-6-8-13-11(15)10-14(3)9-7-12(16)17-5-2/h4-10H2,1-3H3,(H,13,15).
What are the key properties of ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate?
ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate has a molecular weight of 244.33 g/mol, XLogP of 0.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate is sourced from PubChem (CID 62013172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).