2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride

C21H27ClN2O3 — CID 23621349

IUPAC2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CC=CCC2C(=O)N1c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C21H26N2O3.ClH/c24-20-18-6-2-3-7-19(18)21(25)23(20)16-8-10-17(11-9-16)26-15-14-22-12-4-1-5-13-22;/h2-3,8-11,18-19H,1,4-7,12-15H2;1H
InChIKeyXSAJUDKARSDYLB-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.43
Rot. Bonds5

About 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride

2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride (PubChem CID 23621349) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
PubChem CID23621349
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CC=CCC2C(=O)N1c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C21H26N2O3.ClH/c24-20-18-6-2-3-7-19(18)21(25)23(20)16-8-10-17(11-9-16)26-15-14-22-12-4-1-5-13-22;/h2-3,8-11,18-19H,1,4-7,12-15H2;1H
InChIKeyXSAJUDKARSDYLB-UHFFFAOYSA-N
XLogP3.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione
CID 168516681
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
4-[4-(2-morpholin-4-ylethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride
CID 3053382
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
potassium trifluoro-[4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63677681
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride (CID 23621349) is 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride is Cl.O=C1C2CC=CCC2C(=O)N1c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
The InChIKey is XSAJUDKARSDYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c24-20-18-6-2-3-7-19(18)21(25)23(20)16-8-10-17(11-9-16)26-15-14-22-12-4-1-5-13-22;/h2-3,8-11,18-19H,1,4-7,12-15H2;1H.
What are the key properties of 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride?
2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 23621349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).