2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine

C22H27NO — CID 67556763

IUPAC2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine
SMILESc1ccc(C2CCNC(CCC3OCCc4ccccc43)C2)cc1
InChIInChI=1S/C22H27NO/c1-2-6-17(7-3-1)19-12-14-23-20(16-19)10-11-22-21-9-5-4-8-18(21)13-15-24-22/h1-9,19-20,22-23H,10-16H2
InChIKeyCNJZBQHLNAFKJH-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.62
Rot. Bonds4

About 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine

2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine (PubChem CID 67556763) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine
PubChem CID67556763
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine
SMILESc1ccc(C2CCNC(CCC3OCCc4ccccc43)C2)cc1
InChIInChI=1S/C22H27NO/c1-2-6-17(7-3-1)19-12-14-23-20(16-19)10-11-22-21-9-5-4-8-18(21)13-15-24-22/h1-9,19-20,22-23H,10-16H2
InChIKeyCNJZBQHLNAFKJH-UHFFFAOYSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine (CID 67556763) is 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine is c1ccc(C2CCNC(CCC3OCCc4ccccc43)C2)cc1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine?
The InChIKey is CNJZBQHLNAFKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-2-6-17(7-3-1)19-12-14-23-20(16-19)10-11-22-21-9-5-4-8-18(21)13-15-24-22/h1-9,19-20,22-23H,10-16H2.
What are the key properties of 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine?
2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine has a molecular weight of 321.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine is sourced from PubChem (CID 67556763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).