ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate

C16H29N3O3 — CID 58136060

IUPACethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C16H29N3O3/c1-3-22-16(21)5-4-15(20)19-8-6-14(7-9-19)18-12-10-17(2)11-13-18/h14H,3-13H2,1-2H3
InChIKeyKMFJAOUFWPXYOI-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.57
Rot. Bonds5

About ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 58136060) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
PubChem CID58136060
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nameethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C16H29N3O3/c1-3-22-16(21)5-4-15(20)19-8-6-14(7-9-19)18-12-10-17(2)11-13-18/h14H,3-13H2,1-2H3
InChIKeyKMFJAOUFWPXYOI-UHFFFAOYSA-N
XLogP0.57
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one
CID 54447693
ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate
CID 58135902
ethyl 4-(4-ethoxypiperidin-1-yl)-4-oxobutanoate
CID 61150674
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 178115862
2-[1-(4-ethoxy-4-oxobutanoyl)piperidin-4-yl]acetic acid
CID 79615731
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118
ethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate
CID 58135874
ethyl 5-(4-cyclopropylpiperazin-1-yl)-4-oxopentanoate
CID 103484200
3-(4-ethylpiperazin-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 167027277
ethyl 4-[4-(2-ethoxyethoxy)piperidin-1-yl]-4-oxobutanoate
CID 60776132
ethyl 4-[4-(cyclopropanecarbonylamino)piperidin-1-yl]-4-oxobutanoate
CID 60758306
3-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butan-1-one;oxalic acid
CID 2912644

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate (CID 58136060) is ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is KMFJAOUFWPXYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-3-22-16(21)5-4-15(20)19-8-6-14(7-9-19)18-12-10-17(2)11-13-18/h14H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 311.43 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58136060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).