ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate

C15H27N3O5 — CID 108525312

IUPACethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)NCCCOC(C)C)CC1
InChIInChI=1S/C15H27N3O5/c1-4-22-15(21)18-9-7-17(8-10-18)14(20)13(19)16-6-5-11-23-12(2)3/h12H,4-11H2,1-3H3,(H,16,19)
InChIKeyMHXRBAPCQBHDRX-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.22
Rot. Bonds6

About ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate (PubChem CID 108525312) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate
PubChem CID108525312
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Nameethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)NCCCOC(C)C)CC1
InChIInChI=1S/C15H27N3O5/c1-4-22-15(21)18-9-7-17(8-10-18)14(20)13(19)16-6-5-11-23-12(2)3/h12H,4-11H2,1-3H3,(H,16,19)
InChIKeyMHXRBAPCQBHDRX-UHFFFAOYSA-N
XLogP0.22
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108513828
ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108529556
ethyl 4-[2-(methylamino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108526200
4-amino-N-(3-propan-2-yloxypropyl)pentanamide;hydrochloride
CID 120558859
5,5-dimethyl-N-(3-propan-2-yloxypropyl)hexanamide
CID 156551412
ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108943286
2-ethoxy-N-(3-propan-2-yloxypropyl)acetamide
CID 60638133
ethyl 1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]pyrrolidine-2-carboxylate
CID 62028758
N'-(4-methylpiperazin-1-yl)-N-(3-propan-2-yloxypropyl)oxamide
CID 108525308
N-heptyl-N'-(3-propan-2-yloxypropyl)butanediamide
CID 4554473
ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate
CID 109012229
7-amino-N-(3-propan-2-yloxypropyl)heptanamide
CID 61275030

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate (CID 108525312) is ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)NCCCOC(C)C)CC1.
What is the InChIKey of ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is MHXRBAPCQBHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-4-22-15(21)18-9-7-17(8-10-18)14(20)13(19)16-6-5-11-23-12(2)3/h12H,4-11H2,1-3H3,(H,16,19).
What are the key properties of ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108525312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).