ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

C14H28N2O3 — CID 171843387

IUPACethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESCC.CC(C)OC(=O)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H22N2O3.C2H6/c1-10(2)17-12(16)5-4-11(15)14-8-6-13(3)7-9-14;1-2/h10H,4-9H2,1-3H3;1-2H3
InChIKeyMONOVODGIUITGG-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.52
Rot. Bonds4

About ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 171843387) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
PubChem CID171843387
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nameethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESCC.CC(C)OC(=O)CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H22N2O3.C2H6/c1-10(2)17-12(16)5-4-11(15)14-8-6-13(3)7-9-14;1-2/h10H,4-9H2,1-3H3;1-2H3
InChIKeyMONOVODGIUITGG-UHFFFAOYSA-N
XLogP1.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Propyl N,N-diethylsuccinamate
CID 79913
Ethyl 4-(dipropylamino)-4-oxobutanoate
CID 82404
Ethyl 4-(diethylamino)-4-oxobutanoate
CID 347845
4-[4-(Ethoxycarbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6420659
Methyl 4-{bis[2-(dimethylamino)ethyl]amino}-4-oxobutanoate
CID 228369
4-(4-Acetylpiperazin-1-yl)-4-oxobutanoate
CID 6950009
Ethyl 4-(4-Methyl-1-piperazinyl)butanoate
CID 914998
Ethyl 4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 49718389
Ethyl 4-[3,4-dimethyl-5-(trifluoromethyl)piperazin-1-yl]-4-oxobutanoate
CID 108483181
Ethyl 4-oxo-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate
CID 108567615
Butan-2-yl 4-(dipropylamino)-4-oxobutanoate
CID 245414
4-(4-Methylpiperazin-1-yl)-4-oxobutanoate
CID 28306170

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (CID 171843387) is ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is CC.CC(C)OC(=O)CCC(=O)N1CCN(C)CC1.
What is the InChIKey of ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is MONOVODGIUITGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.C2H6/c1-10(2)17-12(16)5-4-11(15)14-8-6-13(3)7-9-14;1-2/h10H,4-9H2,1-3H3;1-2H3.
What are the key properties of ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 272.39 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 171843387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).