1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid

C21H27NO3 — CID 175278972

IUPAC1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2OCCCC2CCCNC2)C=CC=CC1
InChIInChI=1S/C21H27NO3/c23-20(24)21(12-4-1-5-13-21)18-10-2-3-11-19(18)25-15-7-9-17-8-6-14-22-16-17/h1-5,10-12,17,22H,6-9,13-16H2,(H,23,24)
InChIKeyNUIIHTVBMVHBFT-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.68
Rot. Bonds7

About 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid

1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175278972) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175278972
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2OCCCC2CCCNC2)C=CC=CC1
InChIInChI=1S/C21H27NO3/c23-20(24)21(12-4-1-5-13-21)18-10-2-3-11-19(18)25-15-7-9-17-8-6-14-22-16-17/h1-5,10-12,17,22H,6-9,13-16H2,(H,23,24)
InChIKeyNUIIHTVBMVHBFT-UHFFFAOYSA-N
XLogP3.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
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 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 175278972) is 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(c2ccccc2OCCCC2CCCNC2)C=CC=CC1.
What is the InChIKey of 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NUIIHTVBMVHBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-20(24)21(12-4-1-5-13-21)18-10-2-3-11-19(18)25-15-7-9-17-8-6-14-22-16-17/h1-5,10-12,17,22H,6-9,13-16H2,(H,23,24).
What are the key properties of 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid?
1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-piperidin-3-ylpropoxy)phenyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175278972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).