2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate

C116H213N23O21 — CID 159256583

IUPAC2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate
SMILESCCCCCCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.CN(C)CCCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.CN(C)CCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.CN1CCC(N2CCN(C(=O)CCC(=O)OCC(=O)N(C)C)CC2)CC1.CN1CCC(N2CCN(C(=O)CCC(=O)OCCCN3CCOCC3)CC2)CC1.CN1CCC(N2CCN(C(=O)CCC(=O)OCCN3CCOCC3)CC2)CC1
InChIInChI=1S/C21H38N4O4.C20H36N4O4.C20H37N3O3.C19H36N4O3.C18H32N4O4.C18H34N4O3/c1-22-8-5-19(6-9-22)24-10-12-25(13-11-24)20(26)3-4-21(27)29-16-2-7-23-14-17-28-18-15-23;1-21-6-4-18(5-7-21)23-8-10-24(11-9-23)19(25)2-3-20(26)28-17-14-22-12-15-27-16-13-22;1-3-4-5-6-17-26-20(25)8-7-19(24)23-15-13-22(14-16-23)18-9-11-21(2)12-10-18;1-20(2)9-4-16-26-19(25)6-5-18(24)23-14-12-22(13-15-23)17-7-10-21(3)11-8-17;1-19(2)17(24)14-26-18(25)5-4-16(23)22-12-10-21(11-13-22)15-6-8-20(3)9-7-15;1-19(2)14-15-25-18(24)5-4-17(23)22-12-10-21(11-13-22)16-6-8-20(3)9-7-16/h19H,2-18H2,1H3;18H,2-17H2,1H3;18H,3-17H2,1-2H3;17H,4-16H2,1-3H3;15H,4-14H2,1-3H3;16H,4-15H2,1-3H3
InChIKeyKVYXRBVRCGZYSG-UHFFFAOYSA-N
MW2266.12 g/mol
LogP2.53
Rot. Bonds45

About 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate

2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 159256583) has the molecular formula C116H213N23O21 and a molecular weight of 2266.12 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate
PubChem CID159256583
Molecular FormulaC116H213N23O21
Molecular Weight2266.12 g/mol
Exact Mass2264.63
IUPAC Name2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate
SMILESCCCCCCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.CN(C)CCCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.CN(C)CCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.CN1CCC(N2CCN(C(=O)CCC(=O)OCC(=O)N(C)C)CC2)CC1.CN1CCC(N2CCN(C(=O)CCC(=O)OCCCN3CCOCC3)CC2)CC1.CN1CCC(N2CCN(C(=O)CCC(=O)OCCN3CCOCC3)CC2)CC1
InChIInChI=1S/C21H38N4O4.C20H36N4O4.C20H37N3O3.C19H36N4O3.C18H32N4O4.C18H34N4O3/c1-22-8-5-19(6-9-22)24-10-12-25(13-11-24)20(26)3-4-21(27)29-16-2-7-23-14-17-28-18-15-23;1-21-6-4-18(5-7-21)23-8-10-24(11-9-23)19(25)2-3-20(26)28-17-14-22-12-15-27-16-13-22;1-3-4-5-6-17-26-20(25)8-7-19(24)23-15-13-22(14-16-23)18-9-11-21(2)12-10-18;1-20(2)9-4-16-26-19(25)6-5-18(24)23-14-12-22(13-15-23)17-7-10-21(3)11-8-17;1-19(2)17(24)14-26-18(25)5-4-16(23)22-12-10-21(11-13-22)15-6-8-20(3)9-7-15;1-19(2)14-15-25-18(24)5-4-17(23)22-12-10-21(11-13-22)16-6-8-20(3)9-7-16/h19H,2-18H2,1H3;18H,2-17H2,1H3;18H,3-17H2,1-2H3;17H,4-16H2,1-3H3;15H,4-14H2,1-3H3;16H,4-15H2,1-3H3
InChIKeyKVYXRBVRCGZYSG-UHFFFAOYSA-N
XLogP2.53
TPSA370.27 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds45
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002266.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate (CID 159256583) is 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate is CCCCCCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.CN(C)CCCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.CN(C)CCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.CN1CCC(N2CCN(C(=O)CCC(=O)OCC(=O)N(C)C)CC2)CC1.CN1CCC(N2CCN(C(=O)CCC(=O)OCCCN3CCOCC3)CC2)CC1.CN1CCC(N2CCN(C(=O)CCC(=O)OCCN3CCOCC3)CC2)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is KVYXRBVRCGZYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O4.C20H36N4O4.C20H37N3O3.C19H36N4O3.C18H32N4O4.C18H34N4O3/c1-22-8-5-19(6-9-22)24-10-12-25(13-11-24)20(26)3-4-21(27)29-16-2-7-23-14-17-28-18-15-23;1-21-6-4-18(5-7-21)23-8-10-24(11-9-23)19(25)2-3-20(26)28-17-14-22-12-15-27-16-13-22;1-3-4-5-6-17-26-20(25)8-7-19(24)23-15-13-22(14-16-23)18-9-11-21(2)12-10-18;1-20(2)9-4-16-26-19(25)6-5-18(24)23-14-12-22(13-15-23)17-7-10-21(3)11-8-17;1-19(2)17(24)14-26-18(25)5-4-16(23)22-12-10-21(11-13-22)15-6-8-20(3)9-7-15;1-19(2)14-15-25-18(24)5-4-17(23)22-12-10-21(11-13-22)16-6-8-20(3)9-7-16/h19H,2-18H2,1H3;18H,2-17H2,1H3;18H,3-17H2,1-2H3;17H,4-16H2,1-3H3;15H,4-14H2,1-3H3;16H,4-15H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate?
2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 2266.12 g/mol, XLogP of 2.53, 45 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-(dimethylamino)propyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;hexyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;2-morpholin-4-ylethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate;3-morpholin-4-ylpropyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 159256583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).