2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid

C26H34N2O4 — CID 127028547

IUPAC2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid
SMILESCCCCc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H34N2O4/c1-2-3-7-21-10-12-23(13-11-21)28(26(31)22-8-5-4-6-9-22)19-18-27-16-14-24(15-17-27)32-20-25(29)30/h4-6,8-13,24H,2-3,7,14-20H2,1H3,(H,29,30)
InChIKeyQREXEWYSDZOMFW-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.24
Rot. Bonds11

About 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid

2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid (PubChem CID 127028547) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid
PubChem CID127028547
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid
SMILESCCCCc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H34N2O4/c1-2-3-7-21-10-12-23(13-11-21)28(26(31)22-8-5-4-6-9-22)19-18-27-16-14-24(15-17-27)32-20-25(29)30/h4-6,8-13,24H,2-3,7,14-20H2,1H3,(H,29,30)
InChIKeyQREXEWYSDZOMFW-UHFFFAOYSA-N
XLogP4.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid (CID 127028547) is 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid is CCCCc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is QREXEWYSDZOMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-2-3-7-21-10-12-23(13-11-21)28(26(31)22-8-5-4-6-9-22)19-18-27-16-14-24(15-17-27)32-20-25(29)30/h4-6,8-13,24H,2-3,7,14-20H2,1H3,(H,29,30).
What are the key properties of 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid?
2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 438.57 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(N-benzoyl-4-butylanilino)ethyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 127028547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).