4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

C29H33N3O4 — CID 69402446

IUPAC4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C29H33N3O4/c1-31(19-23-15-17-32(18-16-23)20-22-7-9-24(10-8-22)29(34)35)21-28(33)30-25-11-13-27(14-12-25)36-26-5-3-2-4-6-26/h2-14,23H,15-21H2,1H3,(H,30,33)(H,34,35)
InChIKeyGLQUJKZJRPIVIW-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.96
Rot. Bonds10

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

4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 69402446) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID69402446
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C29H33N3O4/c1-31(19-23-15-17-32(18-16-23)20-22-7-9-24(10-8-22)29(34)35)21-28(33)30-25-11-13-27(14-12-25)36-26-5-3-2-4-6-26/h2-14,23H,15-21H2,1H3,(H,30,33)(H,34,35)
InChIKeyGLQUJKZJRPIVIW-UHFFFAOYSA-N
XLogP4.96
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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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-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69400413
4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69410266
4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
CID 69400565
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178
2-(N-methyl-4-phenoxyanilino)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60616616
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 69399999
4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
CID 69398960
4-[[(2R)-2-[[methyl-[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 69419010
4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 66814646
4-[[4-[[3-[4-(4-chlorophenoxy)anilino]-3-oxopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399021
4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid
CID 69418921

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 69402446) is 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is GLQUJKZJRPIVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-31(19-23-15-17-32(18-16-23)20-22-7-9-24(10-8-22)29(34)35)21-28(33)30-25-11-13-27(14-12-25)36-26-5-3-2-4-6-26/h2-14,23H,15-21H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 487.60 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69402446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).