ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate

C13H24N4O4 — CID 108529556

IUPACethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)NCCN(C)C)CC1
InChIInChI=1S/C13H24N4O4/c1-4-21-13(20)17-9-7-16(8-10-17)12(19)11(18)14-5-6-15(2)3/h4-10H2,1-3H3,(H,14,18)
InChIKeyIPEDZZYZFSCJGV-UHFFFAOYSA-N
MW300.36 g/mol
LogP-1.04
Rot. Bonds4

About ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 108529556) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID108529556
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Nameethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)NCCN(C)C)CC1
InChIInChI=1S/C13H24N4O4/c1-4-21-13(20)17-9-7-16(8-10-17)12(19)11(18)14-5-6-15(2)3/h4-10H2,1-3H3,(H,14,18)
InChIKeyIPEDZZYZFSCJGV-UHFFFAOYSA-N
XLogP-1.04
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-2-oxoacetamide
CID 108508416
ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108513828
N-[2-(dimethylamino)ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide
CID 108522874
ethyl 4-[2-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 109133678
ethyl 4-[2-(methylamino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108526200
ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperidine-3-carboxylate
CID 108521928
ethyl 4-[[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 108994613
ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate
CID 108525312
ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164025
ethyl 4-[6-[2-(dimethylamino)ethylcarbamoyl]pyridazin-3-yl]piperazine-1-carboxylate
CID 109115372
N-[2-(dimethylamino)ethyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108523021
ethyl azetidine-1-carboxylate
CID 14088501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate (CID 108529556) is ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)NCCN(C)C)CC1.
What is the InChIKey of ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is IPEDZZYZFSCJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-4-21-13(20)17-9-7-16(8-10-17)12(19)11(18)14-5-6-15(2)3/h4-10H2,1-3H3,(H,14,18).
What are the key properties of ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 300.36 g/mol, XLogP of -1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108529556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).