4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate

C20H27NO3 — CID 24993360

IUPAC4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate
SMILESO=COCCCCN1CCC(C2CC(=O)c3ccccc3C2)CC1
InChIInChI=1S/C20H27NO3/c22-15-24-12-4-3-9-21-10-7-16(8-11-21)18-13-17-5-1-2-6-19(17)20(23)14-18/h1-2,5-6,15-16,18H,3-4,7-14H2
InChIKeyRIEPLTTWRDAPFR-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.10
Rot. Bonds7

About 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate

4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate (PubChem CID 24993360) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate.

Molecular Properties

Compound Name4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate
PubChem CID24993360
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate
SMILESO=COCCCCN1CCC(C2CC(=O)c3ccccc3C2)CC1
InChIInChI=1S/C20H27NO3/c22-15-24-12-4-3-9-21-10-7-16(8-11-21)18-13-17-5-1-2-6-19(17)20(23)14-18/h1-2,5-6,15-16,18H,3-4,7-14H2
InChIKeyRIEPLTTWRDAPFR-UHFFFAOYSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate?
The IUPAC name of 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate (CID 24993360) is 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate.
What is the SMILES notation for 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate?
The canonical SMILES for 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate is O=COCCCCN1CCC(C2CC(=O)c3ccccc3C2)CC1.
What is the InChIKey of 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate?
The InChIKey is RIEPLTTWRDAPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c22-15-24-12-4-3-9-21-10-7-16(8-11-21)18-13-17-5-1-2-6-19(17)20(23)14-18/h1-2,5-6,15-16,18H,3-4,7-14H2.
What are the key properties of 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate?
4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate has a molecular weight of 329.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-oxo-2,3-dihydro-1H-naphthalen-2-yl)piperidin-1-yl]butyl formate is sourced from PubChem (CID 24993360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).