4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid

C25H26N2O3 — CID 44567706

IUPAC4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C25H26N2O3/c28-25(29)20-8-6-19(7-9-20)18-27-16-14-22(15-17-27)26-21-10-12-24(13-11-21)30-23-4-2-1-3-5-23/h1-13,22,26H,14-18H2,(H,28,29)
InChIKeyICSHSIDUJOXXOT-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.25
Rot. Bonds7

About 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid

4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid (PubChem CID 44567706) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid
PubChem CID44567706
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C25H26N2O3/c28-25(29)20-8-6-19(7-9-20)18-27-16-14-22(15-17-27)26-21-10-12-24(13-11-21)30-23-4-2-1-3-5-23/h1-13,22,26H,14-18H2,(H,28,29)
InChIKeyICSHSIDUJOXXOT-UHFFFAOYSA-N
XLogP5.25
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid (CID 44567706) is 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(Nc3ccc(Oc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ICSHSIDUJOXXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-25(29)20-8-6-19(7-9-20)18-27-16-14-22(15-17-27)26-21-10-12-24(13-11-21)30-23-4-2-1-3-5-23/h1-13,22,26H,14-18H2,(H,28,29).
What are the key properties of 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid?
4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 402.49 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-phenoxyanilino)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 44567706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).