2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid

C26H32N2O4 — CID 23377815

IUPAC2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid
SMILESO=C(O)CN(c1ccccc1)C1CCc2cc(OCCCC3CCNCC3)ccc2C1=O
InChIInChI=1S/C26H32N2O4/c29-25(30)18-28(21-6-2-1-3-7-21)24-11-8-20-17-22(9-10-23(20)26(24)31)32-16-4-5-19-12-14-27-15-13-19/h1-3,6-7,9-10,17,19,24,27H,4-5,8,11-16,18H2,(H,29,30)
InChIKeyMXBFEUXZFRJENT-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.93
Rot. Bonds9

About 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid

2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid (PubChem CID 23377815) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid
PubChem CID23377815
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid
SMILESO=C(O)CN(c1ccccc1)C1CCc2cc(OCCCC3CCNCC3)ccc2C1=O
InChIInChI=1S/C26H32N2O4/c29-25(30)18-28(21-6-2-1-3-7-21)24-11-8-20-17-22(9-10-23(20)26(24)31)32-16-4-5-19-12-14-27-15-13-19/h1-3,6-7,9-10,17,19,24,27H,4-5,8,11-16,18H2,(H,29,30)
InChIKeyMXBFEUXZFRJENT-UHFFFAOYSA-N
XLogP3.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid?
The IUPAC name of 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid (CID 23377815) is 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid?
The canonical SMILES for 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid is O=C(O)CN(c1ccccc1)C1CCc2cc(OCCCC3CCNCC3)ccc2C1=O.
What is the InChIKey of 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid?
The InChIKey is MXBFEUXZFRJENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c29-25(30)18-28(21-6-2-1-3-7-21)24-11-8-20-17-22(9-10-23(20)26(24)31)32-16-4-5-19-12-14-27-15-13-19/h1-3,6-7,9-10,17,19,24,27H,4-5,8,11-16,18H2,(H,29,30).
What are the key properties of 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid?
2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid has a molecular weight of 436.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid is sourced from PubChem (CID 23377815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).