diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate

C16H30N2O5 — CID 136571931

IUPACdiethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate
SMILESCCOC(=O)C(CCCN(C)CC(=O)NC(C)C)C(=O)OCC
InChIInChI=1S/C16H30N2O5/c1-6-22-15(20)13(16(21)23-7-2)9-8-10-18(5)11-14(19)17-12(3)4/h12-13H,6-11H2,1-5H3,(H,17,19)
InChIKeyGRAWIIVGQFOYEU-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.97
Rot. Bonds11

About diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate

diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate (PubChem CID 136571931) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate
PubChem CID136571931
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Namediethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate
SMILESCCOC(=O)C(CCCN(C)CC(=O)NC(C)C)C(=O)OCC
InChIInChI=1S/C16H30N2O5/c1-6-22-15(20)13(16(21)23-7-2)9-8-10-18(5)11-14(19)17-12(3)4/h12-13H,6-11H2,1-5H3,(H,17,19)
InChIKeyGRAWIIVGQFOYEU-UHFFFAOYSA-N
XLogP0.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 142388460
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CID 82841783
2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid
CID 82042397
ethyl 2-acetyl-5-(dimethylamino)pentanoate
CID 123843751
ethyl N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate
CID 60652174
ethyl N-[2-[3-hydroxybutyl(methyl)amino]acetyl]carbamate
CID 115665851
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55006561
methyl (2S)-2-[[2-[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]ethyl-methylamino]acetyl]amino]propanoate
CID 102470041
ethyl 2-[methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]acetate
CID 62013338
2-[ethyl(methyl)amino]-N-heptan-2-ylacetamide
CID 71891384
ethyl 2-[[2-(butan-2-ylamino)-2-oxoethyl]-methylamino]acetate
CID 55207313
2-[[4-(4-fluorophenyl)-4-oxobutyl]-methylamino]-N-propan-2-ylacetamide
CID 60696268

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate?
The IUPAC name of diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate (CID 136571931) is diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate?
The canonical SMILES for diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate is CCOC(=O)C(CCCN(C)CC(=O)NC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate?
The InChIKey is GRAWIIVGQFOYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-6-22-15(20)13(16(21)23-7-2)9-8-10-18(5)11-14(19)17-12(3)4/h12-13H,6-11H2,1-5H3,(H,17,19).
What are the key properties of diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate?
diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate has a molecular weight of 330.43 g/mol, XLogP of 0.97, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate is sourced from PubChem (CID 136571931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).