2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride

C23H30ClNO2 — CID 67556539

IUPAC2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride
SMILESCOc1ccc(C2CCNC(CCC3OCCc4ccccc43)C2)cc1.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-25-21-9-6-17(7-10-21)19-12-14-24-20(16-19)8-11-23-22-5-3-2-4-18(22)13-15-26-23;/h2-7,9-10,19-20,23-24H,8,11-16H2,1H3;1H
InChIKeyKJGFTWPMBADKGR-UHFFFAOYSA-N
MW387.95 g/mol
LogP5.05
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride

2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride (PubChem CID 67556539) has the molecular formula C23H30ClNO2 and a molecular weight of 387.95 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride
PubChem CID67556539
Molecular FormulaC23H30ClNO2
Molecular Weight387.95 g/mol
Exact Mass387.20
IUPAC Name2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride
SMILESCOc1ccc(C2CCNC(CCC3OCCc4ccccc43)C2)cc1.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-25-21-9-6-17(7-10-21)19-12-14-24-20(16-19)8-11-23-22-5-3-2-4-18(22)13-15-26-23;/h2-7,9-10,19-20,23-24H,8,11-16H2,1H3;1H
InChIKeyKJGFTWPMBADKGR-UHFFFAOYSA-N
XLogP5.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride (CID 67556539) is 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride is COc1ccc(C2CCNC(CCC3OCCc4ccccc43)C2)cc1.Cl.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride?
The InChIKey is KJGFTWPMBADKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2.ClH/c1-25-21-9-6-17(7-10-21)19-12-14-24-20(16-19)8-11-23-22-5-3-2-4-18(22)13-15-26-23;/h2-7,9-10,19-20,23-24H,8,11-16H2,1H3;1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride?
2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride has a molecular weight of 387.95 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperidine;hydrochloride is sourced from PubChem (CID 67556539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).