3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid

C23H29NO3 — CID 23121412

IUPAC3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(OCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H29NO3/c25-23(26)14-17-24-15-12-21(13-16-24)20-8-10-22(11-9-20)27-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,21H,4,7,12-18H2,(H,25,26)
InChIKeySMCBKGPFQDNWRI-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.35
Rot. Bonds9

About 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid

3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid (PubChem CID 23121412) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid
PubChem CID23121412
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(OCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H29NO3/c25-23(26)14-17-24-15-12-21(13-16-24)20-8-10-22(11-9-20)27-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,21H,4,7,12-18H2,(H,25,26)
InChIKeySMCBKGPFQDNWRI-UHFFFAOYSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid (CID 23121412) is 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(c2ccc(OCCCc3ccccc3)cc2)CC1.
What is the InChIKey of 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid?
The InChIKey is SMCBKGPFQDNWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c25-23(26)14-17-24-15-12-21(13-16-24)20-8-10-22(11-9-20)27-18-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,21H,4,7,12-18H2,(H,25,26).
What are the key properties of 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid?
3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid has a molecular weight of 367.49 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 23121412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).