1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride

C22H28Cl2N2O3 — CID 70082396

IUPAC1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)CCOC2CCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N2O3.2ClH/c1-2-4-19-17(3-1)8-14-25-20(19)7-9-23-10-12-24(13-11-23)18-5-6-21-22(15-18)27-16-26-21;;/h1-6,15,20H,7-14,16H2;2*1H
InChIKeyWHYHQMUJRVDMKH-UHFFFAOYSA-N
MW439.38 g/mol
LogP4.09
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride

1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride (PubChem CID 70082396) has the molecular formula C22H28Cl2N2O3 and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride
PubChem CID70082396
Molecular FormulaC22H28Cl2N2O3
Molecular Weight439.38 g/mol
Exact Mass438.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)CCOC2CCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N2O3.2ClH/c1-2-4-19-17(3-1)8-14-25-20(19)7-9-23-10-12-24(13-11-23)18-5-6-21-22(15-18)27-16-26-21;;/h1-6,15,20H,7-14,16H2;2*1H
InChIKeyWHYHQMUJRVDMKH-UHFFFAOYSA-N
XLogP4.09
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
CID 23288826
bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride
CID 173295089
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-pyridin-4-ylpiperazine
CID 23288910
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]benzamide
CID 10270210
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine
CID 23210055
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine
CID 15839395
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
CID 139807680
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613
1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine
CID 3530598
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride (CID 70082396) is 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride is Cl.Cl.c1ccc2c(c1)CCOC2CCN1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride?
The InChIKey is WHYHQMUJRVDMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.2ClH/c1-2-4-19-17(3-1)8-14-25-20(19)7-9-23-10-12-24(13-11-23)18-5-6-21-22(15-18)27-16-26-21;;/h1-6,15,20H,7-14,16H2;2*1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride?
1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride has a molecular weight of 439.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 70082396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).