4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol

C113H131N19O14 — CID 160830285

IUPAC4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3ccc(-c4nn[nH]n4)cc3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3ccc(C(=O)O)cc3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3ccc([N+](=O)[O-])cc3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3cccc(C(=O)O)c3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(COc3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C23H27N7O.2C23H27N3O3.C22H26N4O3.C22H24N2O4/c1-24-20-7-3-18(4-8-20)11-14-30-15-12-23(31,13-16-30)17-29(2)21-9-5-19(6-10-21)22-25-27-28-26-22;1-24-20-7-3-18(4-8-20)11-14-26-15-12-23(29,13-16-26)17-25(2)21-9-5-19(6-10-21)22(27)28;1-24-20-8-6-18(7-9-20)10-13-26-14-11-23(29,12-15-26)17-25(2)21-5-3-4-19(16-21)22(27)28;1-23-19-5-3-18(4-6-19)11-14-25-15-12-22(27,13-16-25)17-24(2)20-7-9-21(10-8-20)26(28)29;1-23-19-6-2-17(3-7-19)10-13-24-14-11-22(27,12-15-24)16-28-20-8-4-18(5-9-20)21(25)26/h3-10,31H,11-17H2,2H3,(H,25,26,27,28);3-10,29H,11-17H2,2H3,(H,27,28);3-9,16,29H,10-15,17H2,2H3,(H,27,28);3-10,27H,11-17H2,2H3;2-9,27H,10-16H2,(H,25,26)
InChIKeySGSDJHZVRZOTAD-UHFFFAOYSA-N
MW1979.41 g/mol
LogP16.84
Rot. Bonds35

About 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol

4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol (PubChem CID 160830285) has the molecular formula C113H131N19O14 and a molecular weight of 1979.41 g/mol. Its IUPAC name is 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol
PubChem CID160830285
Molecular FormulaC113H131N19O14
Molecular Weight1979.41 g/mol
Exact Mass1978.01
IUPAC Name4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3ccc(-c4nn[nH]n4)cc3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3ccc(C(=O)O)cc3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3ccc([N+](=O)[O-])cc3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3cccc(C(=O)O)c3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(COc3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C23H27N7O.2C23H27N3O3.C22H26N4O3.C22H24N2O4/c1-24-20-7-3-18(4-8-20)11-14-30-15-12-23(31,13-16-30)17-29(2)21-9-5-19(6-10-21)22-25-27-28-26-22;1-24-20-7-3-18(4-8-20)11-14-26-15-12-23(29,13-16-26)17-25(2)21-9-5-19(6-10-21)22(27)28;1-24-20-8-6-18(7-9-20)10-13-26-14-11-23(29,12-15-26)17-25(2)21-5-3-4-19(16-21)22(27)28;1-23-19-5-3-18(4-6-19)11-14-25-15-12-22(27,13-16-25)17-24(2)20-7-9-21(10-8-20)26(28)29;1-23-19-6-2-17(3-7-19)10-13-24-14-11-22(27,12-15-24)16-28-20-8-4-18(5-9-20)21(25)26/h3-10,31H,11-17H2,2H3,(H,25,26,27,28);3-10,29H,11-17H2,2H3,(H,27,28);3-9,16,29H,10-15,17H2,2H3,(H,27,28);3-10,27H,11-17H2,2H3;2-9,27H,10-16H2,(H,25,26)
InChIKeySGSDJHZVRZOTAD-UHFFFAOYSA-N
XLogP16.84
TPSA370.84 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001979.41
LogP ≤ 516.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol with MolForge

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Related Compounds

3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane
CID 142188870
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate)
CID 159577040
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[2-(4-nitrophenyl)ethyl]piperidin-4-ol
CID 12988837
1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 115868650
4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid
CID 67371620
2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
CID 10111178
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
1-[2-(4-nitrophenyl)ethyl]-2-oxopyridine-4-carboxylic acid
CID 82898260
N-[3-(N-methylanilino)propyl]-2-(4-nitrophenoxy)acetamide
CID 9012111
(4-nitrophenyl) N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]carbamate
CID 176617191
4-(nitromethyl)-1-(2-phenylethyl)piperidin-4-ol
CID 73332914

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol?
The IUPAC name of 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol (CID 160830285) is 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol?
The canonical SMILES for 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol is [C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3ccc(-c4nn[nH]n4)cc3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3ccc(C(=O)O)cc3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3ccc([N+](=O)[O-])cc3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(CN(C)c3cccc(C(=O)O)c3)CC2)cc1.[C-]#[N+]c1ccc(CCN2CCC(O)(COc3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol?
The InChIKey is SGSDJHZVRZOTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O.2C23H27N3O3.C22H26N4O3.C22H24N2O4/c1-24-20-7-3-18(4-8-20)11-14-30-15-12-23(31,13-16-30)17-29(2)21-9-5-19(6-10-21)22-25-27-28-26-22;1-24-20-7-3-18(4-8-20)11-14-26-15-12-23(29,13-16-26)17-25(2)21-9-5-19(6-10-21)22(27)28;1-24-20-8-6-18(7-9-20)10-13-26-14-11-23(29,12-15-26)17-25(2)21-5-3-4-19(16-21)22(27)28;1-23-19-5-3-18(4-6-19)11-14-25-15-12-22(27,13-16-25)17-24(2)20-7-9-21(10-8-20)26(28)29;1-23-19-6-2-17(3-7-19)10-13-24-14-11-22(27,12-15-24)16-28-20-8-4-18(5-9-20)21(25)26/h3-10,31H,11-17H2,2H3,(H,25,26,27,28);3-10,29H,11-17H2,2H3,(H,27,28);3-9,16,29H,10-15,17H2,2H3,(H,27,28);3-10,27H,11-17H2,2H3;2-9,27H,10-16H2,(H,25,26).
What are the key properties of 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol?
4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol has a molecular weight of 1979.41 g/mol, XLogP of 16.84, 35 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol is sourced from PubChem (CID 160830285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).