ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate

C12H22N2O3 — CID 114516531

IUPACethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C12H22N2O3/c1-3-17-12(16)11(15)13-7-4-10-5-8-14(2)9-6-10/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyKQNHDZQVYHSIBL-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.40
Rot. Bonds4

About ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate

ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate (PubChem CID 114516531) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate
PubChem CID114516531
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C12H22N2O3/c1-3-17-12(16)11(15)13-7-4-10-5-8-14(2)9-6-10/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyKQNHDZQVYHSIBL-UHFFFAOYSA-N
XLogP0.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(1-methylpiperidin-3-yl)ethylamino]-2-oxoacetate
CID 115142076
ethyl 2-[2-(oxan-4-yl)ethylamino]-2-oxoacetate
CID 115142074
ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 114515449
ethyl 2-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 115128909
4-(aminomethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]cyclohexane-1-carboxamide
CID 104963837
ethane;N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 145305078
N'-[2-(1-methylpyrrolidin-3-yl)ethyl]oxamide
CID 115192169
1,1-diethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 113231664
3-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 115740928
(2S)-2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 103814143
2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide;dihydrochloride
CID 119865894
2-(hydroxymethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 115186732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate (CID 114516531) is ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCC1CCN(C)CC1.
What is the InChIKey of ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate?
The InChIKey is KQNHDZQVYHSIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-17-12(16)11(15)13-7-4-10-5-8-14(2)9-6-10/h10H,3-9H2,1-2H3,(H,13,15).
What are the key properties of ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate?
ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate has a molecular weight of 242.32 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 114516531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).