4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid

C27H28IN3O4 — CID 69400574

IUPAC4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(I)C1
InChIInChI=1S/C27H28IN3O4/c1-30(21-11-7-19(8-12-21)27(33)34)22-15-16-31(25(28)17-22)18-26(32)29-20-9-13-24(14-10-20)35-23-5-3-2-4-6-23/h2-14,22,25H,15-18H2,1H3,(H,29,32)(H,33,34)
InChIKeyBRSBJBLBCJFLBH-UHFFFAOYSA-N
MW585.44 g/mol
LogP5.48
Rot. Bonds8

About 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid

4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid (PubChem CID 69400574) has the molecular formula C27H28IN3O4 and a molecular weight of 585.44 g/mol. Its IUPAC name is 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid
PubChem CID69400574
Molecular FormulaC27H28IN3O4
Molecular Weight585.44 g/mol
Exact Mass585.11
IUPAC Name4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(I)C1
InChIInChI=1S/C27H28IN3O4/c1-30(21-11-7-19(8-12-21)27(33)34)22-15-16-31(25(28)17-22)18-26(32)29-20-9-13-24(14-10-20)35-23-5-3-2-4-6-23/h2-14,22,25H,15-18H2,1H3,(H,29,32)(H,33,34)
InChIKeyBRSBJBLBCJFLBH-UHFFFAOYSA-N
XLogP5.48
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.44
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
CID 44567833
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 69399999
4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid
CID 69418921
6-[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 69402361
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69400413
4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 69153452
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 2708354
4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
CID 69398960
4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69410266
2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98402292

Frequently Asked Questions

What is the IUPAC name of 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid?
The IUPAC name of 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid (CID 69400574) is 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid is CN(c1ccc(C(=O)O)cc1)C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(I)C1.
What is the InChIKey of 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid?
The InChIKey is BRSBJBLBCJFLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IN3O4/c1-30(21-11-7-19(8-12-21)27(33)34)22-15-16-31(25(28)17-22)18-26(32)29-20-9-13-24(14-10-20)35-23-5-3-2-4-6-23/h2-14,22,25H,15-18H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid?
4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid has a molecular weight of 585.44 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid is sourced from PubChem (CID 69400574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).