butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate

C96H187N21O13 — CID 157456405

IUPACbutyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)C1CN(C2CCN(C)CC2)CCN1C.CCOC(=O)C1CN(C2CCN(C)CC2)CCN1C.CN(C)CCCOC(=O)CN1CCN(C2(C)CCN(C)CC2)CC1.CN(C)CCOC(=O)CN1CCN(C2(C)CCN(C)CC2)CC1.CN1CCC(C)(N2CCN(CC(=O)OCCN3CCOCC3)CC2)CC1.CN1CCC(N2CCN(C)C(C(=O)O)C2)CC1
InChIInChI=1S/C19H36N4O3.C18H36N4O2.C17H34N4O2.C16H31N3O2.C14H27N3O2.C12H23N3O2/c1-19(3-5-20(2)6-4-19)23-9-7-22(8-10-23)17-18(24)26-16-13-21-11-14-25-15-12-21;1-18(6-9-20(4)10-7-18)22-13-11-21(12-14-22)16-17(23)24-15-5-8-19(2)3;1-17(5-7-19(4)8-6-17)21-11-9-20(10-12-21)15-16(22)23-14-13-18(2)3;1-4-5-12-21-16(20)15-13-19(11-10-18(15)3)14-6-8-17(2)9-7-14;1-4-19-14(18)13-11-17(10-9-16(13)3)12-5-7-15(2)8-6-12;1-13-5-3-10(4-6-13)15-8-7-14(2)11(9-15)12(16)17/h3-17H2,1-2H3;5-16H2,1-4H3;5-15H2,1-4H3;14-15H,4-13H2,1-3H3;12-13H,4-11H2,1-3H3;10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyBTKDMIMIMBTYBS-UHFFFAOYSA-N
MW1843.69 g/mol
LogP1.82
Rot. Bonds29

About butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate

butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate (PubChem CID 157456405) has the molecular formula C96H187N21O13 and a molecular weight of 1843.69 g/mol. Its IUPAC name is butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate
PubChem CID157456405
Molecular FormulaC96H187N21O13
Molecular Weight1843.69 g/mol
Exact Mass1842.46
IUPAC Namebutyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)C1CN(C2CCN(C)CC2)CCN1C.CCOC(=O)C1CN(C2CCN(C)CC2)CCN1C.CN(C)CCCOC(=O)CN1CCN(C2(C)CCN(C)CC2)CC1.CN(C)CCOC(=O)CN1CCN(C2(C)CCN(C)CC2)CC1.CN1CCC(C)(N2CCN(CC(=O)OCCN3CCOCC3)CC2)CC1.CN1CCC(N2CCN(C)C(C(=O)O)C2)CC1
InChIInChI=1S/C19H36N4O3.C18H36N4O2.C17H34N4O2.C16H31N3O2.C14H27N3O2.C12H23N3O2/c1-19(3-5-20(2)6-4-19)23-9-7-22(8-10-23)17-18(24)26-16-13-21-11-14-25-15-12-21;1-18(6-9-20(4)10-7-18)22-13-11-21(12-14-22)16-17(23)24-15-5-8-19(2)3;1-17(5-7-19(4)8-6-17)21-11-9-20(10-12-21)15-16(22)23-14-13-18(2)3;1-4-5-12-21-16(20)15-13-19(11-10-18(15)3)14-6-8-17(2)9-7-14;1-4-19-14(18)13-11-17(10-9-16(13)3)12-5-7-15(2)8-6-12;1-13-5-3-10(4-6-13)15-8-7-14(2)11(9-15)12(16)17/h3-17H2,1-2H3;5-16H2,1-4H3;5-15H2,1-4H3;14-15H,4-13H2,1-3H3;12-13H,4-11H2,1-3H3;10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyBTKDMIMIMBTYBS-UHFFFAOYSA-N
XLogP1.82
TPSA246.07 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001843.69
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate?
The IUPAC name of butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate (CID 157456405) is butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate.
What is the SMILES notation for butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate?
The canonical SMILES for butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate is CCCCOC(=O)C1CN(C2CCN(C)CC2)CCN1C.CCOC(=O)C1CN(C2CCN(C)CC2)CCN1C.CN(C)CCCOC(=O)CN1CCN(C2(C)CCN(C)CC2)CC1.CN(C)CCOC(=O)CN1CCN(C2(C)CCN(C)CC2)CC1.CN1CCC(C)(N2CCN(CC(=O)OCCN3CCOCC3)CC2)CC1.CN1CCC(N2CCN(C)C(C(=O)O)C2)CC1.
What is the InChIKey of butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate?
The InChIKey is BTKDMIMIMBTYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3.C18H36N4O2.C17H34N4O2.C16H31N3O2.C14H27N3O2.C12H23N3O2/c1-19(3-5-20(2)6-4-19)23-9-7-22(8-10-23)17-18(24)26-16-13-21-11-14-25-15-12-21;1-18(6-9-20(4)10-7-18)22-13-11-21(12-14-22)16-17(23)24-15-5-8-19(2)3;1-17(5-7-19(4)8-6-17)21-11-9-20(10-12-21)15-16(22)23-14-13-18(2)3;1-4-5-12-21-16(20)15-13-19(11-10-18(15)3)14-6-8-17(2)9-7-14;1-4-19-14(18)13-11-17(10-9-16(13)3)12-5-7-15(2)8-6-12;1-13-5-3-10(4-6-13)15-8-7-14(2)11(9-15)12(16)17/h3-17H2,1-2H3;5-16H2,1-4H3;5-15H2,1-4H3;14-15H,4-13H2,1-3H3;12-13H,4-11H2,1-3H3;10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate?
butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate has a molecular weight of 1843.69 g/mol, XLogP of 1.82, 29 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 157456405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).