6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate

C112H124N11O20S2-9 — CID 159464738

IUPAC6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate
SMILESCCCCN(CCCC)c1ccc2cc(C(=O)[O-])ccc2c1.CCN(CC)c1ccc2cc(C(=O)[O-])ccc2c1.CN(C)c1ccc2cc(C(=O)[O-])ccc2c1.CN1CCN(c2ccc(C(=O)[O-])cc2)CC1.O=C([O-])c1ccc(N2CCNCC2)cc1.O=C([O-])c1ccc(N2CCOC2)cc1.O=C([O-])c1ccc(N2CCOCC2)cc1.O=C([O-])c1ccc(N2CCSC2)cc1.O=C([O-])c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H25NO2.C15H17NO2.C13H13NO2.C12H16N2O2.C11H14N2O2.C11H13NO3.C11H13NO2S.C10H11NO3.C10H11NO2S/c1-3-5-11-20(12-6-4-2)18-10-9-15-13-17(19(21)22)8-7-16(15)14-18;1-3-16(4-2)14-8-7-11-9-13(15(17)18)6-5-12(11)10-14;1-14(2)12-6-5-9-7-11(13(15)16)4-3-10(9)8-12;1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16;14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13;2*13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12;2*12-10(13)8-1-3-9(4-2-8)11-5-6-14-7-11/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,21,22);5-10H,3-4H2,1-2H3,(H,17,18);3-8H,1-2H3,(H,15,16);2-5H,6-9H2,1H3,(H,15,16);1-4,12H,5-8H2,(H,14,15);2*1-4H,5-8H2,(H,13,14);2*1-4H,5-7H2,(H,12,13)/p-9
InChIKeyLVAOTBPTWGQVSK-UHFFFAOYSA-E
MW2008.41 g/mol
LogP7.09
Rot. Bonds26

About 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate

6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate (PubChem CID 159464738) has the molecular formula C112H124N11O20S2-9 and a molecular weight of 2008.41 g/mol. Its IUPAC name is 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate.

Molecular Properties

Compound Name6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate
PubChem CID159464738
Molecular FormulaC112H124N11O20S2-9
Molecular Weight2008.41 g/mol
Exact Mass2006.85
IUPAC Name6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate
SMILESCCCCN(CCCC)c1ccc2cc(C(=O)[O-])ccc2c1.CCN(CC)c1ccc2cc(C(=O)[O-])ccc2c1.CN(C)c1ccc2cc(C(=O)[O-])ccc2c1.CN1CCN(c2ccc(C(=O)[O-])cc2)CC1.O=C([O-])c1ccc(N2CCNCC2)cc1.O=C([O-])c1ccc(N2CCOC2)cc1.O=C([O-])c1ccc(N2CCOCC2)cc1.O=C([O-])c1ccc(N2CCSC2)cc1.O=C([O-])c1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H25NO2.C15H17NO2.C13H13NO2.C12H16N2O2.C11H14N2O2.C11H13NO3.C11H13NO2S.C10H11NO3.C10H11NO2S/c1-3-5-11-20(12-6-4-2)18-10-9-15-13-17(19(21)22)8-7-16(15)14-18;1-3-16(4-2)14-8-7-11-9-13(15(17)18)6-5-12(11)10-14;1-14(2)12-6-5-9-7-11(13(15)16)4-3-10(9)8-12;1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16;14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13;2*13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12;2*12-10(13)8-1-3-9(4-2-8)11-5-6-14-7-11/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,21,22);5-10H,3-4H2,1-2H3,(H,17,18);3-8H,1-2H3,(H,15,16);2-5H,6-9H2,1H3,(H,15,16);1-4,12H,5-8H2,(H,14,15);2*1-4H,5-8H2,(H,13,14);2*1-4H,5-7H2,(H,12,13)/p-9
InChIKeyLVAOTBPTWGQVSK-UHFFFAOYSA-E
XLogP7.09
TPSA424.06 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002008.41
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Analyze 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate?
The IUPAC name of 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate (CID 159464738) is 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate.
What is the SMILES notation for 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate?
The canonical SMILES for 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate is CCCCN(CCCC)c1ccc2cc(C(=O)[O-])ccc2c1.CCN(CC)c1ccc2cc(C(=O)[O-])ccc2c1.CN(C)c1ccc2cc(C(=O)[O-])ccc2c1.CN1CCN(c2ccc(C(=O)[O-])cc2)CC1.O=C([O-])c1ccc(N2CCNCC2)cc1.O=C([O-])c1ccc(N2CCOC2)cc1.O=C([O-])c1ccc(N2CCOCC2)cc1.O=C([O-])c1ccc(N2CCSC2)cc1.O=C([O-])c1ccc(N2CCSCC2)cc1.
What is the InChIKey of 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate?
The InChIKey is LVAOTBPTWGQVSK-UHFFFAOYSA-E. The full InChI is InChI=1S/C19H25NO2.C15H17NO2.C13H13NO2.C12H16N2O2.C11H14N2O2.C11H13NO3.C11H13NO2S.C10H11NO3.C10H11NO2S/c1-3-5-11-20(12-6-4-2)18-10-9-15-13-17(19(21)22)8-7-16(15)14-18;1-3-16(4-2)14-8-7-11-9-13(15(17)18)6-5-12(11)10-14;1-14(2)12-6-5-9-7-11(13(15)16)4-3-10(9)8-12;1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16;14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13;2*13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12;2*12-10(13)8-1-3-9(4-2-8)11-5-6-14-7-11/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,21,22);5-10H,3-4H2,1-2H3,(H,17,18);3-8H,1-2H3,(H,15,16);2-5H,6-9H2,1H3,(H,15,16);1-4,12H,5-8H2,(H,14,15);2*1-4H,5-8H2,(H,13,14);2*1-4H,5-7H2,(H,12,13)/p-9.
What are the key properties of 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate?
6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate has a molecular weight of 2008.41 g/mol, XLogP of 7.09, 26 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dibutylamino)naphthalene-2-carboxylate;6-(diethylamino)naphthalene-2-carboxylate;6-(dimethylamino)naphthalene-2-carboxylate;4-(4-methylpiperazin-1-yl)benzoate;4-morpholin-4-ylbenzoate;4-(1,3-oxazolidin-3-yl)benzoate;4-piperazin-1-ylbenzoate;4-(1,3-thiazolidin-3-yl)benzoate;4-thiomorpholin-4-ylbenzoate is sourced from PubChem (CID 159464738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).