4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride

C21H28Cl2N2O2 — CID 23288826

IUPAC4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIInChI=1S/C21H26N2O2.2ClH/c24-19-7-5-18(6-8-19)23-14-12-22(13-15-23)11-9-21-20-4-2-1-3-17(20)10-16-25-21;;/h1-8,21,24H,9-16H2;2*1H
InChIKeySARGRECHJGJWBY-UHFFFAOYSA-N
MW411.37 g/mol
LogP4.06
Rot. Bonds4

About 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride

4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride (PubChem CID 23288826) has the molecular formula C21H28Cl2N2O2 and a molecular weight of 411.37 g/mol. Its IUPAC name is 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
PubChem CID23288826
Molecular FormulaC21H28Cl2N2O2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC Name4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIInChI=1S/C21H26N2O2.2ClH/c24-19-7-5-18(6-8-19)23-14-12-22(13-15-23)11-9-21-20-4-2-1-3-17(20)10-16-25-21;;/h1-8,21,24H,9-16H2;2*1H
InChIKeySARGRECHJGJWBY-UHFFFAOYSA-N
XLogP4.06
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride
CID 173295089
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-pyridin-4-ylpiperazine
CID 23288910
1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride
CID 70082396
2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
CID 139807680
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine
CID 23210055
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
4-[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]phenol
CID 22154312
N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide
CID 135309780
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride?
The IUPAC name of 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride (CID 23288826) is 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride.
What is the SMILES notation for 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride?
The canonical SMILES for 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride is Cl.Cl.Oc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride?
The InChIKey is SARGRECHJGJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.2ClH/c24-19-7-5-18(6-8-19)23-14-12-22(13-15-23)11-9-21-20-4-2-1-3-17(20)10-16-25-21;;/h1-8,21,24H,9-16H2;2*1H.
What are the key properties of 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride?
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride has a molecular weight of 411.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride is sourced from PubChem (CID 23288826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).