4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid

C26H27IN2O3 — CID 69153452

IUPAC4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCN(Cc3ccc(Oc4ccccc4)cc3)C(I)C2)cc1
InChIInChI=1S/C26H27IN2O3/c27-25-16-22(28-17-19-6-10-21(11-7-19)26(30)31)14-15-29(25)18-20-8-12-24(13-9-20)32-23-4-2-1-3-5-23/h1-13,22,25,28H,14-18H2,(H,30,31)
InChIKeyFRXFZGANENUONZ-UHFFFAOYSA-N
MW542.42 g/mol
LogP5.69
Rot. Bonds8

About 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid

4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid (PubChem CID 69153452) has the molecular formula C26H27IN2O3 and a molecular weight of 542.42 g/mol. Its IUPAC name is 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
PubChem CID69153452
Molecular FormulaC26H27IN2O3
Molecular Weight542.42 g/mol
Exact Mass542.11
IUPAC Name4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCN(Cc3ccc(Oc4ccccc4)cc3)C(I)C2)cc1
InChIInChI=1S/C26H27IN2O3/c27-25-16-22(28-17-19-6-10-21(11-7-19)26(30)31)14-15-29(25)18-20-8-12-24(13-9-20)32-23-4-2-1-3-5-23/h1-13,22,25,28H,14-18H2,(H,30,31)
InChIKeyFRXFZGANENUONZ-UHFFFAOYSA-N
XLogP5.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69400413
N,1-dibenzyl-2-methylpiperidin-4-amine
CID 119029011
4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid
CID 69400574
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 65347580
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
6-[4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]phenoxy]pyridine-3-carboxamide
CID 59730242
(2S)-5-iodo-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 89010284
4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
CID 44567833
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid (CID 69153452) is 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC2CCN(Cc3ccc(Oc4ccccc4)cc3)C(I)C2)cc1.
What is the InChIKey of 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is FRXFZGANENUONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN2O3/c27-25-16-22(28-17-19-6-10-21(11-7-19)26(30)31)14-15-29(25)18-20-8-12-24(13-9-20)32-23-4-2-1-3-5-23/h1-13,22,25,28H,14-18H2,(H,30,31).
What are the key properties of 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid?
4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 542.42 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-iodo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 69153452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).