benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen

C117H159ClN8O25S3 — CID 158011376

IUPACbenzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen
SMILESCN(C)CCO.CN(C)CCOc1ccc(C(=O)O)cc1.CN(C)CCOc1ccc(C(=O)OCc2ccccc2)cc1.CN1CCC(O)CC1.CN1CCC(Oc2ccc(C(=O)O)cc2)CC1.CN1CCC(Oc2ccc(C(=O)OCc3ccccc3)cc2)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)OCCN(C)C)cc1.O=C(OCc1ccccc1)c1ccc(O)cc1.[H][H].[H][H]
InChIInChI=1S/C20H23NO3.C18H21NO3.C14H12O3.C13H19NO3S.C13H17NO3.C11H17NO3S.C11H15NO3.C7H7ClO2S.C6H13NO.C4H11NO.2H2/c1-21-13-11-19(12-14-21)24-18-9-7-17(8-10-18)20(22)23-15-16-5-3-2-4-6-16;1-19(2)12-13-21-17-10-8-16(9-11-17)18(20)22-14-15-6-4-3-5-7-15;15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11;1-11-3-5-13(6-4-11)18(15,16)17-12-7-9-14(2)10-8-12;1-14-8-6-12(7-9-14)17-11-4-2-10(3-5-11)13(15)16;1-10-4-6-11(7-5-10)16(13,14)15-9-8-12(2)3;1-12(2)7-8-15-10-5-3-9(4-6-10)11(13)14;1-6-2-4-7(5-3-6)11(8,9)10;1-7-4-2-6(8)3-5-7;1-5(2)3-4-6;;/h2-10,19H,11-15H2,1H3;3-11H,12-14H2,1-2H3;1-9,15H,10H2;3-6,12H,7-10H2,1-2H3;2-5,12H,6-9H2,1H3,(H,15,16);4-7H,8-9H2,1-3H3;3-6H,7-8H2,1-2H3,(H,13,14);2-5H,1H3;6,8H,2-5H2,1H3;6H,3-4H2,1-2H3;2*1H
InChIKeyFEXRKXNYLXOQAM-UHFFFAOYSA-N
MW2209.24 g/mol
LogP17.52
Rot. Bonds34

About benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen

benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen (PubChem CID 158011376) has the molecular formula C117H159ClN8O25S3 and a molecular weight of 2209.24 g/mol. Its IUPAC name is benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen.

Molecular Properties

Compound Namebenzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen
PubChem CID158011376
Molecular FormulaC117H159ClN8O25S3
Molecular Weight2209.24 g/mol
Exact Mass2207.03
IUPAC Namebenzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen
SMILESCN(C)CCO.CN(C)CCOc1ccc(C(=O)O)cc1.CN(C)CCOc1ccc(C(=O)OCc2ccccc2)cc1.CN1CCC(O)CC1.CN1CCC(Oc2ccc(C(=O)O)cc2)CC1.CN1CCC(Oc2ccc(C(=O)OCc3ccccc3)cc2)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)OCCN(C)C)cc1.O=C(OCc1ccccc1)c1ccc(O)cc1.[H][H].[H][H]
InChIInChI=1S/C20H23NO3.C18H21NO3.C14H12O3.C13H19NO3S.C13H17NO3.C11H17NO3S.C11H15NO3.C7H7ClO2S.C6H13NO.C4H11NO.2H2/c1-21-13-11-19(12-14-21)24-18-9-7-17(8-10-18)20(22)23-15-16-5-3-2-4-6-16;1-19(2)12-13-21-17-10-8-16(9-11-17)18(20)22-14-15-6-4-3-5-7-15;15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11;1-11-3-5-13(6-4-11)18(15,16)17-12-7-9-14(2)10-8-12;1-14-8-6-12(7-9-14)17-11-4-2-10(3-5-11)13(15)16;1-10-4-6-11(7-5-10)16(13,14)15-9-8-12(2)3;1-12(2)7-8-15-10-5-3-9(4-6-10)11(13)14;1-6-2-4-7(5-3-6)11(8,9)10;1-7-4-2-6(8)3-5-7;1-5(2)3-4-6;;/h2-10,19H,11-15H2,1H3;3-11H,12-14H2,1-2H3;1-9,15H,10H2;3-6,12H,7-10H2,1-2H3;2-5,12H,6-9H2,1H3,(H,15,16);4-7H,8-9H2,1-3H3;3-6H,7-8H2,1-2H3,(H,13,14);2-5H,1H3;6,8H,2-5H2,1H3;6H,3-4H2,1-2H3;2*1H
InChIKeyFEXRKXNYLXOQAM-UHFFFAOYSA-N
XLogP17.52
TPSA397.91 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002209.24
LogP ≤ 517.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen with MolForge

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Related Compounds

benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
ethyl 4-(1-methylpiperidin-4-yl)oxybenzoate
CID 162773529
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate
CID 157304706
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
CID 67577954
4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate
CID 160612370
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 20985865
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]acetamide
CID 71825357
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 159450345

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen?
The IUPAC name of benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen (CID 158011376) is benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen.
What is the SMILES notation for benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen?
The canonical SMILES for benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen is CN(C)CCO.CN(C)CCOc1ccc(C(=O)O)cc1.CN(C)CCOc1ccc(C(=O)OCc2ccccc2)cc1.CN1CCC(O)CC1.CN1CCC(Oc2ccc(C(=O)O)cc2)CC1.CN1CCC(Oc2ccc(C(=O)OCc3ccccc3)cc2)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)OCCN(C)C)cc1.O=C(OCc1ccccc1)c1ccc(O)cc1.[H][H].[H][H].
What is the InChIKey of benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen?
The InChIKey is FEXRKXNYLXOQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3.C18H21NO3.C14H12O3.C13H19NO3S.C13H17NO3.C11H17NO3S.C11H15NO3.C7H7ClO2S.C6H13NO.C4H11NO.2H2/c1-21-13-11-19(12-14-21)24-18-9-7-17(8-10-18)20(22)23-15-16-5-3-2-4-6-16;1-19(2)12-13-21-17-10-8-16(9-11-17)18(20)22-14-15-6-4-3-5-7-15;15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11;1-11-3-5-13(6-4-11)18(15,16)17-12-7-9-14(2)10-8-12;1-14-8-6-12(7-9-14)17-11-4-2-10(3-5-11)13(15)16;1-10-4-6-11(7-5-10)16(13,14)15-9-8-12(2)3;1-12(2)7-8-15-10-5-3-9(4-6-10)11(13)14;1-6-2-4-7(5-3-6)11(8,9)10;1-7-4-2-6(8)3-5-7;1-5(2)3-4-6;;/h2-10,19H,11-15H2,1H3;3-11H,12-14H2,1-2H3;1-9,15H,10H2;3-6,12H,7-10H2,1-2H3;2-5,12H,6-9H2,1H3,(H,15,16);4-7H,8-9H2,1-3H3;3-6H,7-8H2,1-2H3,(H,13,14);2-5H,1H3;6,8H,2-5H2,1H3;6H,3-4H2,1-2H3;2*1H.
What are the key properties of benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen?
benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen has a molecular weight of 2209.24 g/mol, XLogP of 17.52, 34 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(dimethylamino)ethoxy]benzoate;benzyl 4-hydroxybenzoate;benzyl 4-(1-methylpiperidin-4-yl)oxybenzoate;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]benzoic acid;2-(dimethylamino)ethyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate;4-(1-methylpiperidin-4-yl)oxybenzoic acid;molecular hydrogen is sourced from PubChem (CID 158011376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).